2-[(4-methylquinazolin-2-yl)amino]-4-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrimidin-6-one

C18H15N7OS — CID 135653218

IUPAC2-[(4-methylquinazolin-2-yl)amino]-4-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
SMILESCc1nc(Nc2nc(CSc3ncccn3)cc(=O)[nH]2)nc2ccccc12
InChIInChI=1S/C18H15N7OS/c1-11-13-5-2-3-6-14(13)23-16(21-11)25-17-22-12(9-15(26)24-17)10-27-18-19-7-4-8-20-18/h2-9H,10H2,1H3,(H2,21,22,23,24,25,26)
InChIKeyPQDPZPVJXXWYCB-UHFFFAOYSA-N
MW377.43 g/mol
LogP2.85
Rot. Bonds5

About 2-[(4-methylquinazolin-2-yl)amino]-4-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrimidin-6-one

2-[(4-methylquinazolin-2-yl)amino]-4-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrimidin-6-one (PubChem CID 135653218) has the molecular formula C18H15N7OS and a molecular weight of 377.43 g/mol. Its IUPAC name is 2-[(4-methylquinazolin-2-yl)amino]-4-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(4-methylquinazolin-2-yl)amino]-4-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
PubChem CID135653218
Molecular FormulaC18H15N7OS
Molecular Weight377.43 g/mol
Exact Mass377.11
IUPAC Name2-[(4-methylquinazolin-2-yl)amino]-4-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
SMILESCc1nc(Nc2nc(CSc3ncccn3)cc(=O)[nH]2)nc2ccccc12
InChIInChI=1S/C18H15N7OS/c1-11-13-5-2-3-6-14(13)23-16(21-11)25-17-22-12(9-15(26)24-17)10-27-18-19-7-4-8-20-18/h2-9H,10H2,1H3,(H2,21,22,23,24,25,26)
InChIKeyPQDPZPVJXXWYCB-UHFFFAOYSA-N
XLogP2.85
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.43
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylquinazolin-2-yl)amino]-4-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[(4-methylquinazolin-2-yl)amino]-4-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrimidin-6-one (CID 135653218) is 2-[(4-methylquinazolin-2-yl)amino]-4-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(4-methylquinazolin-2-yl)amino]-4-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(4-methylquinazolin-2-yl)amino]-4-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrimidin-6-one is Cc1nc(Nc2nc(CSc3ncccn3)cc(=O)[nH]2)nc2ccccc12.
What is the InChIKey of 2-[(4-methylquinazolin-2-yl)amino]-4-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrimidin-6-one?
The InChIKey is PQDPZPVJXXWYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N7OS/c1-11-13-5-2-3-6-14(13)23-16(21-11)25-17-22-12(9-15(26)24-17)10-27-18-19-7-4-8-20-18/h2-9H,10H2,1H3,(H2,21,22,23,24,25,26).
What are the key properties of 2-[(4-methylquinazolin-2-yl)amino]-4-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrimidin-6-one?
2-[(4-methylquinazolin-2-yl)amino]-4-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrimidin-6-one has a molecular weight of 377.43 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylquinazolin-2-yl)amino]-4-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135653218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).