2-[(1S)-1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]propyl]-3-cyclopropylquinazolin-4-one

C21H22N8O2 — CID 122550111

IUPAC2-[(1S)-1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]propyl]-3-cyclopropylquinazolin-4-one
SMILESCC[C@H](Nc1ncnc(N)c1-c1nnc(C)o1)c1nc2ccccc2c(=O)n1C1CC1
InChIInChI=1S/C21H22N8O2/c1-3-14(25-18-16(17(22)23-10-24-18)20-28-27-11(2)31-20)19-26-15-7-5-4-6-13(15)21(30)29(19)12-8-9-12/h4-7,10,12,14H,3,8-9H2,1-2H3,(H3,22,23,24,25)/t14-/m0/s1
InChIKeyNECWFCFXJJCLGC-AWEZNQCLSA-N
MW418.46 g/mol
LogP3.03
Rot. Bonds6

About 2-[(1S)-1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]propyl]-3-cyclopropylquinazolin-4-one

2-[(1S)-1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]propyl]-3-cyclopropylquinazolin-4-one (PubChem CID 122550111) has the molecular formula C21H22N8O2 and a molecular weight of 418.46 g/mol. Its IUPAC name is 2-[(1S)-1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]propyl]-3-cyclopropylquinazolin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]propyl]-3-cyclopropylquinazolin-4-one
PubChem CID122550111
Molecular FormulaC21H22N8O2
Molecular Weight418.46 g/mol
Exact Mass418.19
IUPAC Name2-[(1S)-1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]propyl]-3-cyclopropylquinazolin-4-one
SMILESCC[C@H](Nc1ncnc(N)c1-c1nnc(C)o1)c1nc2ccccc2c(=O)n1C1CC1
InChIInChI=1S/C21H22N8O2/c1-3-14(25-18-16(17(22)23-10-24-18)20-28-27-11(2)31-20)19-26-15-7-5-4-6-13(15)21(30)29(19)12-8-9-12/h4-7,10,12,14H,3,8-9H2,1-2H3,(H3,22,23,24,25)/t14-/m0/s1
InChIKeyNECWFCFXJJCLGC-AWEZNQCLSA-N
XLogP3.03
TPSA137.64 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[(1S)-1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]propyl]-3-cyclopropylquinazolin-4-one with MolForge

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Related Compounds

(S)-2-(1-((6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl)amino)propyl)-5-chloro-3-phenylquinazolin-4(3H)-one
CID 117965586
US10590140, Example 100
CID 132088780
US10590140, Example 97
CID 132089169
US10590140, Example 107
CID 132089220
5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-N2-(2-(pyridin-4-yl)ethyl)-N4-p-tolylpyrimidine-2,4-diamine
CID 44589504
4-[2-[[4-anilino-5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]ethyl]-1H-pyridin-2-one
CID 44589598
2-N-[2-(4-aminophenyl)ethyl]-5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-N-phenylpyrimidine-2,4-diamine
CID 44589649
5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-N2-(2-(pyridin-4-yl)ethyl)-N4-o-tolylpyrimidine-2,4-diamine
CID 44590194
[(2S,3R)-2-methyl-3-[(5-methylpyrimidin-2-yl)amino]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 90442581
(S)-2-(1-((6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl)amino)propyl)-5-chloro-3-(3-fluorophenyl)quinazolin-4(3H)-one
CID 117965598
(S)-2-(1-((6-amino-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-yl)amino)-propyl)-3-cyclopropyl-5-fluoroquinazolin-4(3H)-one
CID 117965631
(S)-2-(1-((6-amino-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-yl)amino)propyl)-3-(2-fluorophenyl)quinazolin-4(3H)-one
CID 117965678

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]propyl]-3-cyclopropylquinazolin-4-one?
The IUPAC name of 2-[(1S)-1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]propyl]-3-cyclopropylquinazolin-4-one (CID 122550111) is 2-[(1S)-1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]propyl]-3-cyclopropylquinazolin-4-one.
What is the SMILES notation for 2-[(1S)-1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]propyl]-3-cyclopropylquinazolin-4-one?
The canonical SMILES for 2-[(1S)-1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]propyl]-3-cyclopropylquinazolin-4-one is CC[C@H](Nc1ncnc(N)c1-c1nnc(C)o1)c1nc2ccccc2c(=O)n1C1CC1.
What is the InChIKey of 2-[(1S)-1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]propyl]-3-cyclopropylquinazolin-4-one?
The InChIKey is NECWFCFXJJCLGC-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H22N8O2/c1-3-14(25-18-16(17(22)23-10-24-18)20-28-27-11(2)31-20)19-26-15-7-5-4-6-13(15)21(30)29(19)12-8-9-12/h4-7,10,12,14H,3,8-9H2,1-2H3,(H3,22,23,24,25)/t14-/m0/s1.
What are the key properties of 2-[(1S)-1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]propyl]-3-cyclopropylquinazolin-4-one?
2-[(1S)-1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]propyl]-3-cyclopropylquinazolin-4-one has a molecular weight of 418.46 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]propyl]-3-cyclopropylquinazolin-4-one is sourced from PubChem (CID 122550111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).