acetylene;2-amino-3-(cyclopropylmethyl)-6,6-dimethyl-5H-pyrimidin-4-one;ethane

C18H33N3O — CID 156742922

IUPACacetylene;2-amino-3-(cyclopropylmethyl)-6,6-dimethyl-5H-pyrimidin-4-one;ethane
SMILESC#C.C#C.CC.CC.CC1(C)CC(=O)N(CC2CC2)C(N)=N1
InChIInChI=1S/C10H17N3O.2C2H6.2C2H2/c1-10(2)5-8(14)13(9(11)12-10)6-7-3-4-7;4*1-2/h7H,3-6H2,1-2H3,(H2,11,12);2*1-2H3;2*1-2H
InChIKeyXSEKOQSNMPFUTH-UHFFFAOYSA-N
MW307.48 g/mol
LogP3.27
Rot. Bonds2

About acetylene;2-amino-3-(cyclopropylmethyl)-6,6-dimethyl-5H-pyrimidin-4-one;ethane

acetylene;2-amino-3-(cyclopropylmethyl)-6,6-dimethyl-5H-pyrimidin-4-one;ethane (PubChem CID 156742922) has the molecular formula C18H33N3O and a molecular weight of 307.48 g/mol. Its IUPAC name is acetylene;2-amino-3-(cyclopropylmethyl)-6,6-dimethyl-5H-pyrimidin-4-one;ethane.

Molecular Properties

Compound Nameacetylene;2-amino-3-(cyclopropylmethyl)-6,6-dimethyl-5H-pyrimidin-4-one;ethane
PubChem CID156742922
Molecular FormulaC18H33N3O
Molecular Weight307.48 g/mol
Exact Mass307.26
IUPAC Nameacetylene;2-amino-3-(cyclopropylmethyl)-6,6-dimethyl-5H-pyrimidin-4-one;ethane
SMILESC#C.C#C.CC.CC.CC1(C)CC(=O)N(CC2CC2)C(N)=N1
InChIInChI=1S/C10H17N3O.2C2H6.2C2H2/c1-10(2)5-8(14)13(9(11)12-10)6-7-3-4-7;4*1-2/h7H,3-6H2,1-2H3,(H2,11,12);2*1-2H3;2*1-2H
InChIKeyXSEKOQSNMPFUTH-UHFFFAOYSA-N
XLogP3.27
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.48
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(6R)-2-amino-3-(cyclopropylmethyl)-6-ethyl-6-methyl-5H-pyrimidin-4-one
CID 164865049
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
acetylene;(2S)-2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-2-methylcyclopropane-1-carboxamide;methoxyethane
CID 164864654
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
2-amino-3,6,6-trimethyl-5H-pyrimidin-4-one
CID 145461138
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
(6S)-2-amino-6-[3-(4-fluoroanilino)-2-methylphenyl]-6-methyl-3-(oxan-4-ylmethyl)-5H-pyrimidin-4-one
CID 156665980
cis-(1S,2S)-2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-[(4S)-2-cyclopropyl-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide
CID 171442151
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
acetylene;(2S)-2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-[(1S)-1-(2-fluorophenyl)-3-methoxy-3-methylbutyl]cyclopropane-1-carboxamide;ethane;pyridine
CID 164865025
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
(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

Frequently Asked Questions

What is the IUPAC name of acetylene;2-amino-3-(cyclopropylmethyl)-6,6-dimethyl-5H-pyrimidin-4-one;ethane?
The IUPAC name of acetylene;2-amino-3-(cyclopropylmethyl)-6,6-dimethyl-5H-pyrimidin-4-one;ethane (CID 156742922) is acetylene;2-amino-3-(cyclopropylmethyl)-6,6-dimethyl-5H-pyrimidin-4-one;ethane.
What is the SMILES notation for acetylene;2-amino-3-(cyclopropylmethyl)-6,6-dimethyl-5H-pyrimidin-4-one;ethane?
The canonical SMILES for acetylene;2-amino-3-(cyclopropylmethyl)-6,6-dimethyl-5H-pyrimidin-4-one;ethane is C#C.C#C.CC.CC.CC1(C)CC(=O)N(CC2CC2)C(N)=N1.
What is the InChIKey of acetylene;2-amino-3-(cyclopropylmethyl)-6,6-dimethyl-5H-pyrimidin-4-one;ethane?
The InChIKey is XSEKOQSNMPFUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O.2C2H6.2C2H2/c1-10(2)5-8(14)13(9(11)12-10)6-7-3-4-7;4*1-2/h7H,3-6H2,1-2H3,(H2,11,12);2*1-2H3;2*1-2H.
What are the key properties of acetylene;2-amino-3-(cyclopropylmethyl)-6,6-dimethyl-5H-pyrimidin-4-one;ethane?
acetylene;2-amino-3-(cyclopropylmethyl)-6,6-dimethyl-5H-pyrimidin-4-one;ethane has a molecular weight of 307.48 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;2-amino-3-(cyclopropylmethyl)-6,6-dimethyl-5H-pyrimidin-4-one;ethane is sourced from PubChem (CID 156742922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).