2-amino-4-[[(1S)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]-6-methylpyrimidine-5-carbonitrile

C22H18ClN7O — CID 118493511

IUPAC2-amino-4-[[(1S)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]-6-methylpyrimidine-5-carbonitrile
SMILESCc1nc(N)nc(N[C@@H](C)c2nc3cccc(Cl)c3c(=O)n2-c2ccccc2)c1C#N
InChIInChI=1S/C22H18ClN7O/c1-12-15(11-24)19(29-22(25)27-12)26-13(2)20-28-17-10-6-9-16(23)18(17)21(31)30(20)14-7-4-3-5-8-14/h3-10,13H,1-2H3,(H3,25,26,27,29)/t13-/m0/s1
InChIKeyNHVLGNWTCHLWIV-ZDUSSCGKSA-N
MW431.89 g/mol
LogP3.76
Rot. Bonds4

About 2-amino-4-[[(1S)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]-6-methylpyrimidine-5-carbonitrile

2-amino-4-[[(1S)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]-6-methylpyrimidine-5-carbonitrile (PubChem CID 118493511) has the molecular formula C22H18ClN7O and a molecular weight of 431.89 g/mol. Its IUPAC name is 2-amino-4-[[(1S)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]-6-methylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[[(1S)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]-6-methylpyrimidine-5-carbonitrile
PubChem CID118493511
Molecular FormulaC22H18ClN7O
Molecular Weight431.89 g/mol
Exact Mass431.13
IUPAC Name2-amino-4-[[(1S)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]-6-methylpyrimidine-5-carbonitrile
SMILESCc1nc(N)nc(N[C@@H](C)c2nc3cccc(Cl)c3c(=O)n2-c2ccccc2)c1C#N
InChIInChI=1S/C22H18ClN7O/c1-12-15(11-24)19(29-22(25)27-12)26-13(2)20-28-17-10-6-9-16(23)18(17)21(31)30(20)14-7-4-3-5-8-14/h3-10,13H,1-2H3,(H3,25,26,27,29)/t13-/m0/s1
InChIKeyNHVLGNWTCHLWIV-ZDUSSCGKSA-N
XLogP3.76
TPSA122.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.89
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[(1S)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]-6-methylpyrimidine-5-carbonitrile?
The IUPAC name of 2-amino-4-[[(1S)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]-6-methylpyrimidine-5-carbonitrile (CID 118493511) is 2-amino-4-[[(1S)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]-6-methylpyrimidine-5-carbonitrile.
What is the SMILES notation for 2-amino-4-[[(1S)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]-6-methylpyrimidine-5-carbonitrile?
The canonical SMILES for 2-amino-4-[[(1S)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]-6-methylpyrimidine-5-carbonitrile is Cc1nc(N)nc(N[C@@H](C)c2nc3cccc(Cl)c3c(=O)n2-c2ccccc2)c1C#N.
What is the InChIKey of 2-amino-4-[[(1S)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]-6-methylpyrimidine-5-carbonitrile?
The InChIKey is NHVLGNWTCHLWIV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H18ClN7O/c1-12-15(11-24)19(29-22(25)27-12)26-13(2)20-28-17-10-6-9-16(23)18(17)21(31)30(20)14-7-4-3-5-8-14/h3-10,13H,1-2H3,(H3,25,26,27,29)/t13-/m0/s1.
What are the key properties of 2-amino-4-[[(1S)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]-6-methylpyrimidine-5-carbonitrile?
2-amino-4-[[(1S)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]-6-methylpyrimidine-5-carbonitrile has a molecular weight of 431.89 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[[(1S)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]-6-methylpyrimidine-5-carbonitrile is sourced from PubChem (CID 118493511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).