2-[(7-ethyl-4-methylquinazolin-2-yl)amino]-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one

C21H27N5O — CID 135644723

IUPAC2-[(7-ethyl-4-methylquinazolin-2-yl)amino]-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one
SMILESCCc1ccc2c(C)nc(Nc3nc(C)c(CCC(C)C)c(=O)[nH]3)nc2c1
InChIInChI=1S/C21H27N5O/c1-6-15-8-10-16-13(4)22-20(24-18(16)11-15)26-21-23-14(5)17(19(27)25-21)9-7-12(2)3/h8,10-12H,6-7,9H2,1-5H3,(H2,22,23,24,25,26,27)
InChIKeyJYSHSEIFELZZAK-UHFFFAOYSA-N
MW365.48 g/mol
LogP4.22
Rot. Bonds6

About 2-[(7-ethyl-4-methylquinazolin-2-yl)amino]-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one

2-[(7-ethyl-4-methylquinazolin-2-yl)amino]-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one (PubChem CID 135644723) has the molecular formula C21H27N5O and a molecular weight of 365.48 g/mol. Its IUPAC name is 2-[(7-ethyl-4-methylquinazolin-2-yl)amino]-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(7-ethyl-4-methylquinazolin-2-yl)amino]-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one
PubChem CID135644723
Molecular FormulaC21H27N5O
Molecular Weight365.48 g/mol
Exact Mass365.22
IUPAC Name2-[(7-ethyl-4-methylquinazolin-2-yl)amino]-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one
SMILESCCc1ccc2c(C)nc(Nc3nc(C)c(CCC(C)C)c(=O)[nH]3)nc2c1
InChIInChI=1S/C21H27N5O/c1-6-15-8-10-16-13(4)22-20(24-18(16)11-15)26-21-23-14(5)17(19(27)25-21)9-7-12(2)3/h8,10-12H,6-7,9H2,1-5H3,(H2,22,23,24,25,26,27)
InChIKeyJYSHSEIFELZZAK-UHFFFAOYSA-N
XLogP4.22
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(7-ethyl-4-methylquinazolin-2-yl)amino]-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[(7-ethyl-4-methylquinazolin-2-yl)amino]-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one (CID 135644723) is 2-[(7-ethyl-4-methylquinazolin-2-yl)amino]-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(7-ethyl-4-methylquinazolin-2-yl)amino]-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(7-ethyl-4-methylquinazolin-2-yl)amino]-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one is CCc1ccc2c(C)nc(Nc3nc(C)c(CCC(C)C)c(=O)[nH]3)nc2c1.
What is the InChIKey of 2-[(7-ethyl-4-methylquinazolin-2-yl)amino]-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one?
The InChIKey is JYSHSEIFELZZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O/c1-6-15-8-10-16-13(4)22-20(24-18(16)11-15)26-21-23-14(5)17(19(27)25-21)9-7-12(2)3/h8,10-12H,6-7,9H2,1-5H3,(H2,22,23,24,25,26,27).
What are the key properties of 2-[(7-ethyl-4-methylquinazolin-2-yl)amino]-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one?
2-[(7-ethyl-4-methylquinazolin-2-yl)amino]-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one has a molecular weight of 365.48 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-ethyl-4-methylquinazolin-2-yl)amino]-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135644723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).