acetylene;(4R)-2-amino-1-[cyclopropyl-(5-fluoro-3-pyridinyl)methyl]-4-methyl-4,5-dihydropyrimidin-6-one;ethane;formamide

C21H30FN5O2 — CID 156742887

IUPACacetylene;(4R)-2-amino-1-[cyclopropyl-(5-fluoro-3-pyridinyl)methyl]-4-methyl-4,5-dihydropyrimidin-6-one;ethane;formamide
SMILESC#C.C#C.CC.C[C@@H]1CC(=O)N(C(c2cncc(F)c2)C2CC2)C(N)=N1.NC=O
InChIInChI=1S/C14H17FN4O.C2H6.2C2H2.CH3NO/c1-8-4-12(20)19(14(16)18-8)13(9-2-3-9)10-5-11(15)7-17-6-10;3*1-2;2-1-3/h5-9,13H,2-4H2,1H3,(H2,16,18);1-2H3;2*1-2H;1H,(H2,2,3)/t8-,13?;;;;/m1..../s1
InChIKeyTZGYSSXYKFMDIV-RWZOFXCWSA-N
MW403.50 g/mol
LogP2.23
Rot. Bonds3

About acetylene;(4R)-2-amino-1-[cyclopropyl-(5-fluoro-3-pyridinyl)methyl]-4-methyl-4,5-dihydropyrimidin-6-one;ethane;formamide

acetylene;(4R)-2-amino-1-[cyclopropyl-(5-fluoro-3-pyridinyl)methyl]-4-methyl-4,5-dihydropyrimidin-6-one;ethane;formamide (PubChem CID 156742887) has the molecular formula C21H30FN5O2 and a molecular weight of 403.50 g/mol. Its IUPAC name is acetylene;(4R)-2-amino-1-[cyclopropyl-(5-fluoro-3-pyridinyl)methyl]-4-methyl-4,5-dihydropyrimidin-6-one;ethane;formamide.

Molecular Properties

Compound Nameacetylene;(4R)-2-amino-1-[cyclopropyl-(5-fluoro-3-pyridinyl)methyl]-4-methyl-4,5-dihydropyrimidin-6-one;ethane;formamide
PubChem CID156742887
Molecular FormulaC21H30FN5O2
Molecular Weight403.50 g/mol
Exact Mass403.24
IUPAC Nameacetylene;(4R)-2-amino-1-[cyclopropyl-(5-fluoro-3-pyridinyl)methyl]-4-methyl-4,5-dihydropyrimidin-6-one;ethane;formamide
SMILESC#C.C#C.CC.C[C@@H]1CC(=O)N(C(c2cncc(F)c2)C2CC2)C(N)=N1.NC=O
InChIInChI=1S/C14H17FN4O.C2H6.2C2H2.CH3NO/c1-8-4-12(20)19(14(16)18-8)13(9-2-3-9)10-5-11(15)7-17-6-10;3*1-2;2-1-3/h5-9,13H,2-4H2,1H3,(H2,16,18);1-2H3;2*1-2H;1H,(H2,2,3)/t8-,13?;;;;/m1..../s1
InChIKeyTZGYSSXYKFMDIV-RWZOFXCWSA-N
XLogP2.23
TPSA114.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-6-[3-(6-fluoro-5-methyl-3-pyridinyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 24748660
2-amino-6-[2-[3-(2-fluoro-5-methyl-3-pyridinyl)phenyl]ethyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 57659220
(6S)-2-amino-6-[5-(3-fluorophenyl)-3-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 59387992
2-amino-6-[3-(2-fluoro-3-pyridinyl)cyclohexa-1,5-dien-1-yl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 70324970
N-[N'-[[3-(2-fluoro-3-pyridinyl)phenyl]methyl]carbamimidoyl]-N-methylcyclopropanecarboxamide
CID 89116099
(5S,6S)-2-amino-5-(4-cyclopropylcyclohexa-1,3-dien-1-yl)-6-[3-(5-fluoro-3-pyridinyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 89248446
(4S)-2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-1,4-dimethyl-4,5-dihydropyrimidin-6-one
CID 91435470
5-[2-(butanoylamino)-5-propan-2-yl-3-pyridinyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]pent-4-ynamide
CID 145133079
2-amino-6-[(3E,5Z)-2-(2-fluoro-3-pyridinyl)hepta-1,3,5-trien-4-yl]-3,6-dimethyl-5-phenyl-5H-pyrimidin-4-one
CID 145460262
(5R,6S)-2-amino-5-(4-cyclopropylcyclohexa-2,4-dien-1-yl)-6-[2-(2-fluorophenyl)-4-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 145460309
(6S)-2-amino-6-[5-(2-fluorophenyl)-3-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 145461983
(6R)-2-amino-6-ethyl-6-ethynyl-3-[(5-fluoro-3-pyridinyl)-[(1R,2R)-2-methylcyclopropyl]methyl]-5H-pyrimidin-4-one
CID 156416113

Frequently Asked Questions

What is the IUPAC name of acetylene;(4R)-2-amino-1-[cyclopropyl-(5-fluoro-3-pyridinyl)methyl]-4-methyl-4,5-dihydropyrimidin-6-one;ethane;formamide?
The IUPAC name of acetylene;(4R)-2-amino-1-[cyclopropyl-(5-fluoro-3-pyridinyl)methyl]-4-methyl-4,5-dihydropyrimidin-6-one;ethane;formamide (CID 156742887) is acetylene;(4R)-2-amino-1-[cyclopropyl-(5-fluoro-3-pyridinyl)methyl]-4-methyl-4,5-dihydropyrimidin-6-one;ethane;formamide.
What is the SMILES notation for acetylene;(4R)-2-amino-1-[cyclopropyl-(5-fluoro-3-pyridinyl)methyl]-4-methyl-4,5-dihydropyrimidin-6-one;ethane;formamide?
The canonical SMILES for acetylene;(4R)-2-amino-1-[cyclopropyl-(5-fluoro-3-pyridinyl)methyl]-4-methyl-4,5-dihydropyrimidin-6-one;ethane;formamide is C#C.C#C.CC.C[C@@H]1CC(=O)N(C(c2cncc(F)c2)C2CC2)C(N)=N1.NC=O.
What is the InChIKey of acetylene;(4R)-2-amino-1-[cyclopropyl-(5-fluoro-3-pyridinyl)methyl]-4-methyl-4,5-dihydropyrimidin-6-one;ethane;formamide?
The InChIKey is TZGYSSXYKFMDIV-RWZOFXCWSA-N. The full InChI is InChI=1S/C14H17FN4O.C2H6.2C2H2.CH3NO/c1-8-4-12(20)19(14(16)18-8)13(9-2-3-9)10-5-11(15)7-17-6-10;3*1-2;2-1-3/h5-9,13H,2-4H2,1H3,(H2,16,18);1-2H3;2*1-2H;1H,(H2,2,3)/t8-,13?;;;;/m1..../s1.
What are the key properties of acetylene;(4R)-2-amino-1-[cyclopropyl-(5-fluoro-3-pyridinyl)methyl]-4-methyl-4,5-dihydropyrimidin-6-one;ethane;formamide?
acetylene;(4R)-2-amino-1-[cyclopropyl-(5-fluoro-3-pyridinyl)methyl]-4-methyl-4,5-dihydropyrimidin-6-one;ethane;formamide has a molecular weight of 403.50 g/mol, XLogP of 2.23, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;(4R)-2-amino-1-[cyclopropyl-(5-fluoro-3-pyridinyl)methyl]-4-methyl-4,5-dihydropyrimidin-6-one;ethane;formamide is sourced from PubChem (CID 156742887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).