1-benzyl-2-[(3-chloro-2-methylcyclohexa-1,3-dien-1-yl)amino]-5-(2-hydroxyethyl)pyrimidin-4-one

C20H22ClN3O2 — CID 134290201

IUPAC1-benzyl-2-[(3-chloro-2-methylcyclohexa-1,3-dien-1-yl)amino]-5-(2-hydroxyethyl)pyrimidin-4-one
SMILESCC1=C(Nc2nc(=O)c(CCO)cn2Cc2ccccc2)CCC=C1Cl
InChIInChI=1S/C20H22ClN3O2/c1-14-17(21)8-5-9-18(14)22-20-23-19(26)16(10-11-25)13-24(20)12-15-6-3-2-4-7-15/h2-4,6-8,13,25H,5,9-12H2,1H3,(H,22,23,26)
InChIKeyZZHFWGYHMZGHAF-UHFFFAOYSA-N
MW371.87 g/mol
LogP3.43
Rot. Bonds6

About 1-benzyl-2-[(3-chloro-2-methylcyclohexa-1,3-dien-1-yl)amino]-5-(2-hydroxyethyl)pyrimidin-4-one

1-benzyl-2-[(3-chloro-2-methylcyclohexa-1,3-dien-1-yl)amino]-5-(2-hydroxyethyl)pyrimidin-4-one (PubChem CID 134290201) has the molecular formula C20H22ClN3O2 and a molecular weight of 371.87 g/mol. Its IUPAC name is 1-benzyl-2-[(3-chloro-2-methylcyclohexa-1,3-dien-1-yl)amino]-5-(2-hydroxyethyl)pyrimidin-4-one.

Molecular Properties

Compound Name1-benzyl-2-[(3-chloro-2-methylcyclohexa-1,3-dien-1-yl)amino]-5-(2-hydroxyethyl)pyrimidin-4-one
PubChem CID134290201
Molecular FormulaC20H22ClN3O2
Molecular Weight371.87 g/mol
Exact Mass371.14
IUPAC Name1-benzyl-2-[(3-chloro-2-methylcyclohexa-1,3-dien-1-yl)amino]-5-(2-hydroxyethyl)pyrimidin-4-one
SMILESCC1=C(Nc2nc(=O)c(CCO)cn2Cc2ccccc2)CCC=C1Cl
InChIInChI=1S/C20H22ClN3O2/c1-14-17(21)8-5-9-18(14)22-20-23-19(26)16(10-11-25)13-24(20)12-15-6-3-2-4-7-15/h2-4,6-8,13,25H,5,9-12H2,1H3,(H,22,23,26)
InChIKeyZZHFWGYHMZGHAF-UHFFFAOYSA-N
XLogP3.43
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.87
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-[(3-chloro-2-methylcyclohexa-1,3-dien-1-yl)amino]-5-(2-hydroxyethyl)pyrimidin-4-one?
The IUPAC name of 1-benzyl-2-[(3-chloro-2-methylcyclohexa-1,3-dien-1-yl)amino]-5-(2-hydroxyethyl)pyrimidin-4-one (CID 134290201) is 1-benzyl-2-[(3-chloro-2-methylcyclohexa-1,3-dien-1-yl)amino]-5-(2-hydroxyethyl)pyrimidin-4-one.
What is the SMILES notation for 1-benzyl-2-[(3-chloro-2-methylcyclohexa-1,3-dien-1-yl)amino]-5-(2-hydroxyethyl)pyrimidin-4-one?
The canonical SMILES for 1-benzyl-2-[(3-chloro-2-methylcyclohexa-1,3-dien-1-yl)amino]-5-(2-hydroxyethyl)pyrimidin-4-one is CC1=C(Nc2nc(=O)c(CCO)cn2Cc2ccccc2)CCC=C1Cl.
What is the InChIKey of 1-benzyl-2-[(3-chloro-2-methylcyclohexa-1,3-dien-1-yl)amino]-5-(2-hydroxyethyl)pyrimidin-4-one?
The InChIKey is ZZHFWGYHMZGHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O2/c1-14-17(21)8-5-9-18(14)22-20-23-19(26)16(10-11-25)13-24(20)12-15-6-3-2-4-7-15/h2-4,6-8,13,25H,5,9-12H2,1H3,(H,22,23,26).
What are the key properties of 1-benzyl-2-[(3-chloro-2-methylcyclohexa-1,3-dien-1-yl)amino]-5-(2-hydroxyethyl)pyrimidin-4-one?
1-benzyl-2-[(3-chloro-2-methylcyclohexa-1,3-dien-1-yl)amino]-5-(2-hydroxyethyl)pyrimidin-4-one has a molecular weight of 371.87 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-[(3-chloro-2-methylcyclohexa-1,3-dien-1-yl)amino]-5-(2-hydroxyethyl)pyrimidin-4-one is sourced from PubChem (CID 134290201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).