2-amino-6-[3-(3-chloro-6-methylcyclohexa-2,4-dien-1-yl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one

C19H22ClN3O — CID 70324728

IUPAC2-amino-6-[3-(3-chloro-6-methylcyclohexa-2,4-dien-1-yl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCC1C=CC(Cl)=CC1c1cccc(C2(C)CC(=O)N(C)C(N)=N2)c1
InChIInChI=1S/C19H22ClN3O/c1-12-7-8-15(20)10-16(12)13-5-4-6-14(9-13)19(2)11-17(24)23(3)18(21)22-19/h4-10,12,16H,11H2,1-3H3,(H2,21,22)
InChIKeySQOFGPWQPXJFDD-UHFFFAOYSA-N
MW343.86 g/mol
LogP3.49
Rot. Bonds2

About 2-amino-6-[3-(3-chloro-6-methylcyclohexa-2,4-dien-1-yl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one

2-amino-6-[3-(3-chloro-6-methylcyclohexa-2,4-dien-1-yl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one (PubChem CID 70324728) has the molecular formula C19H22ClN3O and a molecular weight of 343.86 g/mol. Its IUPAC name is 2-amino-6-[3-(3-chloro-6-methylcyclohexa-2,4-dien-1-yl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-6-[3-(3-chloro-6-methylcyclohexa-2,4-dien-1-yl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
PubChem CID70324728
Molecular FormulaC19H22ClN3O
Molecular Weight343.86 g/mol
Exact Mass343.15
IUPAC Name2-amino-6-[3-(3-chloro-6-methylcyclohexa-2,4-dien-1-yl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCC1C=CC(Cl)=CC1c1cccc(C2(C)CC(=O)N(C)C(N)=N2)c1
InChIInChI=1S/C19H22ClN3O/c1-12-7-8-15(20)10-16(12)13-5-4-6-14(9-13)19(2)11-17(24)23(3)18(21)22-19/h4-10,12,16H,11H2,1-3H3,(H2,21,22)
InChIKeySQOFGPWQPXJFDD-UHFFFAOYSA-N
XLogP3.49
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.86
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[3-(3-chloro-6-methylcyclohexa-2,4-dien-1-yl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one?
The IUPAC name of 2-amino-6-[3-(3-chloro-6-methylcyclohexa-2,4-dien-1-yl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one (CID 70324728) is 2-amino-6-[3-(3-chloro-6-methylcyclohexa-2,4-dien-1-yl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one.
What is the SMILES notation for 2-amino-6-[3-(3-chloro-6-methylcyclohexa-2,4-dien-1-yl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one?
The canonical SMILES for 2-amino-6-[3-(3-chloro-6-methylcyclohexa-2,4-dien-1-yl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one is CC1C=CC(Cl)=CC1c1cccc(C2(C)CC(=O)N(C)C(N)=N2)c1.
What is the InChIKey of 2-amino-6-[3-(3-chloro-6-methylcyclohexa-2,4-dien-1-yl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one?
The InChIKey is SQOFGPWQPXJFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O/c1-12-7-8-15(20)10-16(12)13-5-4-6-14(9-13)19(2)11-17(24)23(3)18(21)22-19/h4-10,12,16H,11H2,1-3H3,(H2,21,22).
What are the key properties of 2-amino-6-[3-(3-chloro-6-methylcyclohexa-2,4-dien-1-yl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one?
2-amino-6-[3-(3-chloro-6-methylcyclohexa-2,4-dien-1-yl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one has a molecular weight of 343.86 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[3-(3-chloro-6-methylcyclohexa-2,4-dien-1-yl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one is sourced from PubChem (CID 70324728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).