4-amino-6-[(4R)-4-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)-1,3-thiazolidin-3-yl]pyrimidine-5-carbonitrile

C22H16ClN7OS — CID 78324443

IUPAC4-amino-6-[(4R)-4-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)-1,3-thiazolidin-3-yl]pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)ncnc1N1CSC[C@H]1c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C22H16ClN7OS/c23-15-7-4-8-16-18(15)22(31)30(13-5-2-1-3-6-13)21(28-16)17-10-32-12-29(17)20-14(9-24)19(25)26-11-27-20/h1-8,11,17H,10,12H2,(H2,25,26,27)/t17-/m0/s1
InChIKeyKFCQMKWOIQOLMX-KRWDZBQOSA-N
MW461.94 g/mol
LogP3.53
Rot. Bonds3

About 4-amino-6-[(4R)-4-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)-1,3-thiazolidin-3-yl]pyrimidine-5-carbonitrile

4-amino-6-[(4R)-4-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)-1,3-thiazolidin-3-yl]pyrimidine-5-carbonitrile (PubChem CID 78324443) has the molecular formula C22H16ClN7OS and a molecular weight of 461.94 g/mol. Its IUPAC name is 4-amino-6-[(4R)-4-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)-1,3-thiazolidin-3-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-[(4R)-4-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)-1,3-thiazolidin-3-yl]pyrimidine-5-carbonitrile
PubChem CID78324443
Molecular FormulaC22H16ClN7OS
Molecular Weight461.94 g/mol
Exact Mass461.08
IUPAC Name4-amino-6-[(4R)-4-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)-1,3-thiazolidin-3-yl]pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)ncnc1N1CSC[C@H]1c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C22H16ClN7OS/c23-15-7-4-8-16-18(15)22(31)30(13-5-2-1-3-6-13)21(28-16)17-10-32-12-29(17)20-14(9-24)19(25)26-11-27-20/h1-8,11,17H,10,12H2,(H2,25,26,27)/t17-/m0/s1
InChIKeyKFCQMKWOIQOLMX-KRWDZBQOSA-N
XLogP3.53
TPSA113.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.94
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[(4R)-4-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)-1,3-thiazolidin-3-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-[(4R)-4-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)-1,3-thiazolidin-3-yl]pyrimidine-5-carbonitrile (CID 78324443) is 4-amino-6-[(4R)-4-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)-1,3-thiazolidin-3-yl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-[(4R)-4-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)-1,3-thiazolidin-3-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-[(4R)-4-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)-1,3-thiazolidin-3-yl]pyrimidine-5-carbonitrile is N#Cc1c(N)ncnc1N1CSC[C@H]1c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 4-amino-6-[(4R)-4-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)-1,3-thiazolidin-3-yl]pyrimidine-5-carbonitrile?
The InChIKey is KFCQMKWOIQOLMX-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H16ClN7OS/c23-15-7-4-8-16-18(15)22(31)30(13-5-2-1-3-6-13)21(28-16)17-10-32-12-29(17)20-14(9-24)19(25)26-11-27-20/h1-8,11,17H,10,12H2,(H2,25,26,27)/t17-/m0/s1.
What are the key properties of 4-amino-6-[(4R)-4-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)-1,3-thiazolidin-3-yl]pyrimidine-5-carbonitrile?
4-amino-6-[(4R)-4-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)-1,3-thiazolidin-3-yl]pyrimidine-5-carbonitrile has a molecular weight of 461.94 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[(4R)-4-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)-1,3-thiazolidin-3-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 78324443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).