acetylene;2-amino-3-(cyclopropylmethyl)-6,6-dimethyl-5H-pyrimidin-4-one;N-(6,8-dichloro-2,2-dimethyl-3,4-dihydrochromen-4-yl)nitrous amide;(3Z)-penta-1,3-diene

C28H39Cl2N5O3 — CID 156742859

IUPACacetylene;2-amino-3-(cyclopropylmethyl)-6,6-dimethyl-5H-pyrimidin-4-one;N-(6,8-dichloro-2,2-dimethyl-3,4-dihydrochromen-4-yl)nitrous amide;(3Z)-penta-1,3-diene
SMILESC#C.C=C/C=C\C.CC1(C)CC(=O)N(CC2CC2)C(N)=N1.CC1(C)CC(NN=O)c2cc(Cl)cc(Cl)c2O1
InChIInChI=1S/C11H12Cl2N2O2.C10H17N3O.C5H8.C2H2/c1-11(2)5-9(14-15-16)7-3-6(12)4-8(13)10(7)17-11;1-10(2)5-8(14)13(9(11)12-10)6-7-3-4-7;1-3-5-4-2;1-2/h3-4,9H,5H2,1-2H3,(H,14,16);7H,3-6H2,1-2H3,(H2,11,12);3-5H,1H2,2H3;1-2H/b;;5-4-;
InChIKeyPIYOIZJIXQBIHM-DAGQCUGQSA-N
MW564.56 g/mol
LogP6.59
Rot. Bonds5

About acetylene;2-amino-3-(cyclopropylmethyl)-6,6-dimethyl-5H-pyrimidin-4-one;N-(6,8-dichloro-2,2-dimethyl-3,4-dihydrochromen-4-yl)nitrous amide;(3Z)-penta-1,3-diene

acetylene;2-amino-3-(cyclopropylmethyl)-6,6-dimethyl-5H-pyrimidin-4-one;N-(6,8-dichloro-2,2-dimethyl-3,4-dihydrochromen-4-yl)nitrous amide;(3Z)-penta-1,3-diene (PubChem CID 156742859) has the molecular formula C28H39Cl2N5O3 and a molecular weight of 564.56 g/mol. Its IUPAC name is acetylene;2-amino-3-(cyclopropylmethyl)-6,6-dimethyl-5H-pyrimidin-4-one;N-(6,8-dichloro-2,2-dimethyl-3,4-dihydrochromen-4-yl)nitrous amide;(3Z)-penta-1,3-diene.

Molecular Properties

Compound Nameacetylene;2-amino-3-(cyclopropylmethyl)-6,6-dimethyl-5H-pyrimidin-4-one;N-(6,8-dichloro-2,2-dimethyl-3,4-dihydrochromen-4-yl)nitrous amide;(3Z)-penta-1,3-diene
PubChem CID156742859
Molecular FormulaC28H39Cl2N5O3
Molecular Weight564.56 g/mol
Exact Mass563.24
IUPAC Nameacetylene;2-amino-3-(cyclopropylmethyl)-6,6-dimethyl-5H-pyrimidin-4-one;N-(6,8-dichloro-2,2-dimethyl-3,4-dihydrochromen-4-yl)nitrous amide;(3Z)-penta-1,3-diene
SMILESC#C.C=C/C=C\C.CC1(C)CC(=O)N(CC2CC2)C(N)=N1.CC1(C)CC(NN=O)c2cc(Cl)cc(Cl)c2O1
InChIInChI=1S/C11H12Cl2N2O2.C10H17N3O.C5H8.C2H2/c1-11(2)5-9(14-15-16)7-3-6(12)4-8(13)10(7)17-11;1-10(2)5-8(14)13(9(11)12-10)6-7-3-4-7;1-3-5-4-2;1-2/h3-4,9H,5H2,1-2H3,(H,14,16);7H,3-6H2,1-2H3,(H2,11,12);3-5H,1H2,2H3;1-2H/b;;5-4-;
InChIKeyPIYOIZJIXQBIHM-DAGQCUGQSA-N
XLogP6.59
TPSA109.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.56
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

acetylene;2-amino-3-(cyclopropylmethyl)-6,6-dimethyl-5H-pyrimidin-4-one;ethane
CID 156742922
2-amino-3-(cyclopropylmethyl)-6,6-dimethyl-5H-pyrimidin-4-one;N-(2-methyl-2-propan-2-yl-3,4-dihydrochromen-4-yl)formamide
CID 164865168
(6R)-2-amino-3-(cyclopropylmethyl)-6-ethyl-6-methyl-5H-pyrimidin-4-one
CID 164865049
2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-[2-[2-[[4-[[2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-pyridin-3-ylmethyl]cyclopropanecarbonyl]amino]-2,2-dimethyl-3,4-dihydrochromen-5-yl]oxy]ethyl]-6,8-dichloro-2-methyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide
CID 164864697
cis-(1S,2S)-2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-[(4S)-5-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide
CID 171442162
acetylene;4-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-2-methyl-N-(2,2,8-trimethyl-3,4-dihydrochromen-4-yl)butanamide;methoxyethane
CID 164864935
acetylene;(2S)-2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide;pyridine
CID 164865014
(2S)-2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-(7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-methylcyclopropane-1-carboxamide
CID 164864952
cis-(1S,2S)-2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-[(4S)-6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide
CID 171442055
8-chloro-6-fluoro-2,2-dimethyl-N-propyl-3,4-dihydrochromen-4-amine
CID 64699313
acetylene;(2S)-2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-[(4S)-5-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide;ethane;pyridine
CID 164865108
2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-pyridin-3-ylmethyl]-N-(6-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl)cyclopropane-1-carboxamide
CID 164865060

Frequently Asked Questions

What is the IUPAC name of acetylene;2-amino-3-(cyclopropylmethyl)-6,6-dimethyl-5H-pyrimidin-4-one;N-(6,8-dichloro-2,2-dimethyl-3,4-dihydrochromen-4-yl)nitrous amide;(3Z)-penta-1,3-diene?
The IUPAC name of acetylene;2-amino-3-(cyclopropylmethyl)-6,6-dimethyl-5H-pyrimidin-4-one;N-(6,8-dichloro-2,2-dimethyl-3,4-dihydrochromen-4-yl)nitrous amide;(3Z)-penta-1,3-diene (CID 156742859) is acetylene;2-amino-3-(cyclopropylmethyl)-6,6-dimethyl-5H-pyrimidin-4-one;N-(6,8-dichloro-2,2-dimethyl-3,4-dihydrochromen-4-yl)nitrous amide;(3Z)-penta-1,3-diene.
What is the SMILES notation for acetylene;2-amino-3-(cyclopropylmethyl)-6,6-dimethyl-5H-pyrimidin-4-one;N-(6,8-dichloro-2,2-dimethyl-3,4-dihydrochromen-4-yl)nitrous amide;(3Z)-penta-1,3-diene?
The canonical SMILES for acetylene;2-amino-3-(cyclopropylmethyl)-6,6-dimethyl-5H-pyrimidin-4-one;N-(6,8-dichloro-2,2-dimethyl-3,4-dihydrochromen-4-yl)nitrous amide;(3Z)-penta-1,3-diene is C#C.C=C/C=C\C.CC1(C)CC(=O)N(CC2CC2)C(N)=N1.CC1(C)CC(NN=O)c2cc(Cl)cc(Cl)c2O1.
What is the InChIKey of acetylene;2-amino-3-(cyclopropylmethyl)-6,6-dimethyl-5H-pyrimidin-4-one;N-(6,8-dichloro-2,2-dimethyl-3,4-dihydrochromen-4-yl)nitrous amide;(3Z)-penta-1,3-diene?
The InChIKey is PIYOIZJIXQBIHM-DAGQCUGQSA-N. The full InChI is InChI=1S/C11H12Cl2N2O2.C10H17N3O.C5H8.C2H2/c1-11(2)5-9(14-15-16)7-3-6(12)4-8(13)10(7)17-11;1-10(2)5-8(14)13(9(11)12-10)6-7-3-4-7;1-3-5-4-2;1-2/h3-4,9H,5H2,1-2H3,(H,14,16);7H,3-6H2,1-2H3,(H2,11,12);3-5H,1H2,2H3;1-2H/b;;5-4-;.
What are the key properties of acetylene;2-amino-3-(cyclopropylmethyl)-6,6-dimethyl-5H-pyrimidin-4-one;N-(6,8-dichloro-2,2-dimethyl-3,4-dihydrochromen-4-yl)nitrous amide;(3Z)-penta-1,3-diene?
acetylene;2-amino-3-(cyclopropylmethyl)-6,6-dimethyl-5H-pyrimidin-4-one;N-(6,8-dichloro-2,2-dimethyl-3,4-dihydrochromen-4-yl)nitrous amide;(3Z)-penta-1,3-diene has a molecular weight of 564.56 g/mol, XLogP of 6.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;2-amino-3-(cyclopropylmethyl)-6,6-dimethyl-5H-pyrimidin-4-one;N-(6,8-dichloro-2,2-dimethyl-3,4-dihydrochromen-4-yl)nitrous amide;(3Z)-penta-1,3-diene is sourced from PubChem (CID 156742859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).