2-amino-4-[[2-(5-chloro-3-ethyl-4-oxoquinazolin-2-yl)-3-methylpentan-3-yl]amino]pyrimidine-5-carbonitrile

C21H24ClN7O — CID 123742110

IUPAC2-amino-4-[[2-(5-chloro-3-ethyl-4-oxoquinazolin-2-yl)-3-methylpentan-3-yl]amino]pyrimidine-5-carbonitrile
SMILESCCn1c(C(C)C(C)(CC)Nc2nc(N)ncc2C#N)nc2cccc(Cl)c2c1=O
InChIInChI=1S/C21H24ClN7O/c1-5-21(4,28-17-13(10-23)11-25-20(24)27-17)12(3)18-26-15-9-7-8-14(22)16(15)19(30)29(18)6-2/h7-9,11-12H,5-6H2,1-4H3,(H3,24,25,27,28)
InChIKeyNMLFPJJNZGCDBT-UHFFFAOYSA-N
MW425.92 g/mol
LogP3.70
Rot. Bonds6

About 2-amino-4-[[2-(5-chloro-3-ethyl-4-oxoquinazolin-2-yl)-3-methylpentan-3-yl]amino]pyrimidine-5-carbonitrile

2-amino-4-[[2-(5-chloro-3-ethyl-4-oxoquinazolin-2-yl)-3-methylpentan-3-yl]amino]pyrimidine-5-carbonitrile (PubChem CID 123742110) has the molecular formula C21H24ClN7O and a molecular weight of 425.92 g/mol. Its IUPAC name is 2-amino-4-[[2-(5-chloro-3-ethyl-4-oxoquinazolin-2-yl)-3-methylpentan-3-yl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[[2-(5-chloro-3-ethyl-4-oxoquinazolin-2-yl)-3-methylpentan-3-yl]amino]pyrimidine-5-carbonitrile
PubChem CID123742110
Molecular FormulaC21H24ClN7O
Molecular Weight425.92 g/mol
Exact Mass425.17
IUPAC Name2-amino-4-[[2-(5-chloro-3-ethyl-4-oxoquinazolin-2-yl)-3-methylpentan-3-yl]amino]pyrimidine-5-carbonitrile
SMILESCCn1c(C(C)C(C)(CC)Nc2nc(N)ncc2C#N)nc2cccc(Cl)c2c1=O
InChIInChI=1S/C21H24ClN7O/c1-5-21(4,28-17-13(10-23)11-25-20(24)27-17)12(3)18-26-15-9-7-8-14(22)16(15)19(30)29(18)6-2/h7-9,11-12H,5-6H2,1-4H3,(H3,24,25,27,28)
InChIKeyNMLFPJJNZGCDBT-UHFFFAOYSA-N
XLogP3.70
TPSA122.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.92
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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2,4-diamino-6-[1-[5-chloro-4-oxo-3-[3-(pyrimidin-2-ylamino)propyl]quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[2-(5-chloro-3-ethyl-4-oxoquinazolin-2-yl)-3-methylpentan-3-yl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2-amino-4-[[2-(5-chloro-3-ethyl-4-oxoquinazolin-2-yl)-3-methylpentan-3-yl]amino]pyrimidine-5-carbonitrile (CID 123742110) is 2-amino-4-[[2-(5-chloro-3-ethyl-4-oxoquinazolin-2-yl)-3-methylpentan-3-yl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-amino-4-[[2-(5-chloro-3-ethyl-4-oxoquinazolin-2-yl)-3-methylpentan-3-yl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-amino-4-[[2-(5-chloro-3-ethyl-4-oxoquinazolin-2-yl)-3-methylpentan-3-yl]amino]pyrimidine-5-carbonitrile is CCn1c(C(C)C(C)(CC)Nc2nc(N)ncc2C#N)nc2cccc(Cl)c2c1=O.
What is the InChIKey of 2-amino-4-[[2-(5-chloro-3-ethyl-4-oxoquinazolin-2-yl)-3-methylpentan-3-yl]amino]pyrimidine-5-carbonitrile?
The InChIKey is NMLFPJJNZGCDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN7O/c1-5-21(4,28-17-13(10-23)11-25-20(24)27-17)12(3)18-26-15-9-7-8-14(22)16(15)19(30)29(18)6-2/h7-9,11-12H,5-6H2,1-4H3,(H3,24,25,27,28).
What are the key properties of 2-amino-4-[[2-(5-chloro-3-ethyl-4-oxoquinazolin-2-yl)-3-methylpentan-3-yl]amino]pyrimidine-5-carbonitrile?
2-amino-4-[[2-(5-chloro-3-ethyl-4-oxoquinazolin-2-yl)-3-methylpentan-3-yl]amino]pyrimidine-5-carbonitrile has a molecular weight of 425.92 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[[2-(5-chloro-3-ethyl-4-oxoquinazolin-2-yl)-3-methylpentan-3-yl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 123742110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).