acetylene;(2S)-2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-2-methylcyclopropane-1-carboxamide;methoxyethane

C17H30N4O3 — CID 164864654

IUPACacetylene;(2S)-2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-2-methylcyclopropane-1-carboxamide;methoxyethane
SMILESC#C.CC1(C)CC(=O)N(C[C@@]2(C)CC2C(N)=O)C(N)=N1.CCOC
InChIInChI=1S/C12H20N4O2.C3H8O.C2H2/c1-11(2)5-8(17)16(10(14)15-11)6-12(3)4-7(12)9(13)18;1-3-4-2;1-2/h7H,4-6H2,1-3H3,(H2,13,18)(H2,14,15);3H2,1-2H3;1-2H/t7?,12-;;/m1../s1
InChIKeyPSVPBQVBWBZWCV-ZOXWGXCRSA-N
MW338.45 g/mol
LogP0.73
Rot. Bonds4

About acetylene;(2S)-2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-2-methylcyclopropane-1-carboxamide;methoxyethane

acetylene;(2S)-2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-2-methylcyclopropane-1-carboxamide;methoxyethane (PubChem CID 164864654) has the molecular formula C17H30N4O3 and a molecular weight of 338.45 g/mol. Its IUPAC name is acetylene;(2S)-2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-2-methylcyclopropane-1-carboxamide;methoxyethane.

Molecular Properties

Compound Nameacetylene;(2S)-2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-2-methylcyclopropane-1-carboxamide;methoxyethane
PubChem CID164864654
Molecular FormulaC17H30N4O3
Molecular Weight338.45 g/mol
Exact Mass338.23
IUPAC Nameacetylene;(2S)-2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-2-methylcyclopropane-1-carboxamide;methoxyethane
SMILESC#C.CC1(C)CC(=O)N(C[C@@]2(C)CC2C(N)=O)C(N)=N1.CCOC
InChIInChI=1S/C12H20N4O2.C3H8O.C2H2/c1-11(2)5-8(17)16(10(14)15-11)6-12(3)4-7(12)9(13)18;1-3-4-2;1-2/h7H,4-6H2,1-3H3,(H2,13,18)(H2,14,15);3H2,1-2H3;1-2H/t7?,12-;;/m1../s1
InChIKeyPSVPBQVBWBZWCV-ZOXWGXCRSA-N
XLogP0.73
TPSA111.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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
(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
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
2-amino-3,6,6-trimethyl-5H-pyrimidin-4-one
CID 145461138
(6R)-2-amino-3-(cyclopropylmethyl)-6-ethyl-6-methyl-5H-pyrimidin-4-one
CID 164865049
acetylene;(2S)-2-[(2-amino-6-oxo-4-propan-2-yl-4,5-dihydropyrimidin-1-yl)methyl]cyclopropane-1-carboxamide;ethane;methoxyethane
CID 164864669
3-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-4-(3-methylpentan-3-yloxy)benzamide;2,3-dihydro-1H-inden-2-ol
CID 163222202
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;(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
cis-(1S,2S)-2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-[(4S)-5-methoxy-2-methyl-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide
CID 171442105
2-[1-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-(2-ethyl-2-methyl-3,4-dihydrochromen-4-yl)cyclopropane-1-carboxamide
CID 171442038
5-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-4-methylpentanamide
CID 164864926

Frequently Asked Questions

What is the IUPAC name of acetylene;(2S)-2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-2-methylcyclopropane-1-carboxamide;methoxyethane?
The IUPAC name of acetylene;(2S)-2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-2-methylcyclopropane-1-carboxamide;methoxyethane (CID 164864654) is acetylene;(2S)-2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-2-methylcyclopropane-1-carboxamide;methoxyethane.
What is the SMILES notation for acetylene;(2S)-2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-2-methylcyclopropane-1-carboxamide;methoxyethane?
The canonical SMILES for acetylene;(2S)-2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-2-methylcyclopropane-1-carboxamide;methoxyethane is C#C.CC1(C)CC(=O)N(C[C@@]2(C)CC2C(N)=O)C(N)=N1.CCOC.
What is the InChIKey of acetylene;(2S)-2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-2-methylcyclopropane-1-carboxamide;methoxyethane?
The InChIKey is PSVPBQVBWBZWCV-ZOXWGXCRSA-N. The full InChI is InChI=1S/C12H20N4O2.C3H8O.C2H2/c1-11(2)5-8(17)16(10(14)15-11)6-12(3)4-7(12)9(13)18;1-3-4-2;1-2/h7H,4-6H2,1-3H3,(H2,13,18)(H2,14,15);3H2,1-2H3;1-2H/t7?,12-;;/m1../s1.
What are the key properties of acetylene;(2S)-2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-2-methylcyclopropane-1-carboxamide;methoxyethane?
acetylene;(2S)-2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-2-methylcyclopropane-1-carboxamide;methoxyethane has a molecular weight of 338.45 g/mol, XLogP of 0.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;(2S)-2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-2-methylcyclopropane-1-carboxamide;methoxyethane is sourced from PubChem (CID 164864654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).