acetylene;(2S)-2-[(2-amino-6-oxo-4-propan-2-yl-4,5-dihydropyrimidin-1-yl)methyl]cyclopropane-1-carboxamide;ethane;methoxyethane

C23H40N4O3 — CID 164864669

IUPACacetylene;(2S)-2-[(2-amino-6-oxo-4-propan-2-yl-4,5-dihydropyrimidin-1-yl)methyl]cyclopropane-1-carboxamide;ethane;methoxyethane
SMILESC#C.C#C.C#C.CC.CC(C)C1CC(=O)N(C[C@H]2CC2C(N)=O)C(N)=N1.CCOC
InChIInChI=1S/C12H20N4O2.C3H8O.C2H6.3C2H2/c1-6(2)9-4-10(17)16(12(14)15-9)5-7-3-8(7)11(13)18;1-3-4-2;4*1-2/h6-9H,3-5H2,1-2H3,(H2,13,18)(H2,14,15);3H2,1-2H3;1-2H3;3*1-2H/t7-,8?,9?;;;;;/m1...../s1
InChIKeyBHTMKZTXWNAWEB-INJRXEPJSA-N
MW420.60 g/mol
LogP2.11
Rot. Bonds5

About acetylene;(2S)-2-[(2-amino-6-oxo-4-propan-2-yl-4,5-dihydropyrimidin-1-yl)methyl]cyclopropane-1-carboxamide;ethane;methoxyethane

acetylene;(2S)-2-[(2-amino-6-oxo-4-propan-2-yl-4,5-dihydropyrimidin-1-yl)methyl]cyclopropane-1-carboxamide;ethane;methoxyethane (PubChem CID 164864669) has the molecular formula C23H40N4O3 and a molecular weight of 420.60 g/mol. Its IUPAC name is acetylene;(2S)-2-[(2-amino-6-oxo-4-propan-2-yl-4,5-dihydropyrimidin-1-yl)methyl]cyclopropane-1-carboxamide;ethane;methoxyethane.

Molecular Properties

Compound Nameacetylene;(2S)-2-[(2-amino-6-oxo-4-propan-2-yl-4,5-dihydropyrimidin-1-yl)methyl]cyclopropane-1-carboxamide;ethane;methoxyethane
PubChem CID164864669
Molecular FormulaC23H40N4O3
Molecular Weight420.60 g/mol
Exact Mass420.31
IUPAC Nameacetylene;(2S)-2-[(2-amino-6-oxo-4-propan-2-yl-4,5-dihydropyrimidin-1-yl)methyl]cyclopropane-1-carboxamide;ethane;methoxyethane
SMILESC#C.C#C.C#C.CC.CC(C)C1CC(=O)N(C[C@H]2CC2C(N)=O)C(N)=N1.CCOC
InChIInChI=1S/C12H20N4O2.C3H8O.C2H6.3C2H2/c1-6(2)9-4-10(17)16(12(14)15-9)5-7-3-8(7)11(13)18;1-3-4-2;4*1-2/h6-9H,3-5H2,1-2H3,(H2,13,18)(H2,14,15);3H2,1-2H3;1-2H3;3*1-2H/t7-,8?,9?;;;;;/m1...../s1
InChIKeyBHTMKZTXWNAWEB-INJRXEPJSA-N
XLogP2.11
TPSA111.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.60
LogP ≤ 52.11
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;(2S)-2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-2-methylcyclopropane-1-carboxamide;methoxyethane
CID 164864654
cis-(1R,2R)-2-[(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-[(1S)-1-phenylethyl]cyclopropane-1-carboxamide
CID 166591182
2-[(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-(1-phenylethyl)cyclopropane-1-carboxamide
CID 164864896
(2S)-2-[(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]cyclopropane-1-carboxamide
CID 164864792
(3S)-1-(2-methoxyethyl)-2,5-dioxopyrrolidine-3-carboxamide
CID 67498291
cis-(1R,2R)-2-(hydroxymethyl)cyclopropane-1-carboxamide
CID 70292237
acetylene;2-amino-3-(cyclopropylmethyl)-6,6-dimethyl-5H-pyrimidin-4-one;ethane
CID 156742922
methyl (3S)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-methylpentanoate
CID 100939490
ethyl 5-cyclopropyl-1-propan-2-yltriazole-4-carboxylate
CID 103106966
ethyl 5-(4-chloro-2-oxopyrrolidin-1-yl)-1,3,4-oxadiazole-2-carboxylate
CID 168687503
trans-(1R,2R)-2-aminocyclopropane-1-carboxamide
CID 89465194
trans-(1S,2R)-2-propan-2-ylcyclopropane-1-carboxamide
CID 130399557

Frequently Asked Questions

What is the IUPAC name of acetylene;(2S)-2-[(2-amino-6-oxo-4-propan-2-yl-4,5-dihydropyrimidin-1-yl)methyl]cyclopropane-1-carboxamide;ethane;methoxyethane?
The IUPAC name of acetylene;(2S)-2-[(2-amino-6-oxo-4-propan-2-yl-4,5-dihydropyrimidin-1-yl)methyl]cyclopropane-1-carboxamide;ethane;methoxyethane (CID 164864669) is acetylene;(2S)-2-[(2-amino-6-oxo-4-propan-2-yl-4,5-dihydropyrimidin-1-yl)methyl]cyclopropane-1-carboxamide;ethane;methoxyethane.
What is the SMILES notation for acetylene;(2S)-2-[(2-amino-6-oxo-4-propan-2-yl-4,5-dihydropyrimidin-1-yl)methyl]cyclopropane-1-carboxamide;ethane;methoxyethane?
The canonical SMILES for acetylene;(2S)-2-[(2-amino-6-oxo-4-propan-2-yl-4,5-dihydropyrimidin-1-yl)methyl]cyclopropane-1-carboxamide;ethane;methoxyethane is C#C.C#C.C#C.CC.CC(C)C1CC(=O)N(C[C@H]2CC2C(N)=O)C(N)=N1.CCOC.
What is the InChIKey of acetylene;(2S)-2-[(2-amino-6-oxo-4-propan-2-yl-4,5-dihydropyrimidin-1-yl)methyl]cyclopropane-1-carboxamide;ethane;methoxyethane?
The InChIKey is BHTMKZTXWNAWEB-INJRXEPJSA-N. The full InChI is InChI=1S/C12H20N4O2.C3H8O.C2H6.3C2H2/c1-6(2)9-4-10(17)16(12(14)15-9)5-7-3-8(7)11(13)18;1-3-4-2;4*1-2/h6-9H,3-5H2,1-2H3,(H2,13,18)(H2,14,15);3H2,1-2H3;1-2H3;3*1-2H/t7-,8?,9?;;;;;/m1...../s1.
What are the key properties of acetylene;(2S)-2-[(2-amino-6-oxo-4-propan-2-yl-4,5-dihydropyrimidin-1-yl)methyl]cyclopropane-1-carboxamide;ethane;methoxyethane?
acetylene;(2S)-2-[(2-amino-6-oxo-4-propan-2-yl-4,5-dihydropyrimidin-1-yl)methyl]cyclopropane-1-carboxamide;ethane;methoxyethane has a molecular weight of 420.60 g/mol, XLogP of 2.11, 5 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-6-oxo-4-propan-2-yl-4,5-dihydropyrimidin-1-yl)methyl]cyclopropane-1-carboxamide;ethane;methoxyethane is sourced from PubChem (CID 164864669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).