2-(3-chloro-2-methylanilino)-4-(3-hydroxy-3-phenylpropyl)-1H-pyrimidin-6-one

C20H20ClN3O2 — CID 139421641

IUPAC2-(3-chloro-2-methylanilino)-4-(3-hydroxy-3-phenylpropyl)-1H-pyrimidin-6-one
SMILESCc1c(Cl)cccc1Nc1nc(CCC(O)c2ccccc2)cc(=O)[nH]1
InChIInChI=1S/C20H20ClN3O2/c1-13-16(21)8-5-9-17(13)23-20-22-15(12-19(26)24-20)10-11-18(25)14-6-3-2-4-7-14/h2-9,12,18,25H,10-11H2,1H3,(H2,22,23,24,26)
InChIKeyFQADIXDDPGAZJC-UHFFFAOYSA-N
MW369.85 g/mol
LogP4.14
Rot. Bonds6

About 2-(3-chloro-2-methylanilino)-4-(3-hydroxy-3-phenylpropyl)-1H-pyrimidin-6-one

2-(3-chloro-2-methylanilino)-4-(3-hydroxy-3-phenylpropyl)-1H-pyrimidin-6-one (PubChem CID 139421641) has the molecular formula C20H20ClN3O2 and a molecular weight of 369.85 g/mol. Its IUPAC name is 2-(3-chloro-2-methylanilino)-4-(3-hydroxy-3-phenylpropyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(3-chloro-2-methylanilino)-4-(3-hydroxy-3-phenylpropyl)-1H-pyrimidin-6-one
PubChem CID139421641
Molecular FormulaC20H20ClN3O2
Molecular Weight369.85 g/mol
Exact Mass369.12
IUPAC Name2-(3-chloro-2-methylanilino)-4-(3-hydroxy-3-phenylpropyl)-1H-pyrimidin-6-one
SMILESCc1c(Cl)cccc1Nc1nc(CCC(O)c2ccccc2)cc(=O)[nH]1
InChIInChI=1S/C20H20ClN3O2/c1-13-16(21)8-5-9-17(13)23-20-22-15(12-19(26)24-20)10-11-18(25)14-6-3-2-4-7-14/h2-9,12,18,25H,10-11H2,1H3,(H2,22,23,24,26)
InChIKeyFQADIXDDPGAZJC-UHFFFAOYSA-N
XLogP4.14
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-methylanilino)-4-(3-hydroxy-3-phenylpropyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(3-chloro-2-methylanilino)-4-(3-hydroxy-3-phenylpropyl)-1H-pyrimidin-6-one (CID 139421641) is 2-(3-chloro-2-methylanilino)-4-(3-hydroxy-3-phenylpropyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(3-chloro-2-methylanilino)-4-(3-hydroxy-3-phenylpropyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(3-chloro-2-methylanilino)-4-(3-hydroxy-3-phenylpropyl)-1H-pyrimidin-6-one is Cc1c(Cl)cccc1Nc1nc(CCC(O)c2ccccc2)cc(=O)[nH]1.
What is the InChIKey of 2-(3-chloro-2-methylanilino)-4-(3-hydroxy-3-phenylpropyl)-1H-pyrimidin-6-one?
The InChIKey is FQADIXDDPGAZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O2/c1-13-16(21)8-5-9-17(13)23-20-22-15(12-19(26)24-20)10-11-18(25)14-6-3-2-4-7-14/h2-9,12,18,25H,10-11H2,1H3,(H2,22,23,24,26).
What are the key properties of 2-(3-chloro-2-methylanilino)-4-(3-hydroxy-3-phenylpropyl)-1H-pyrimidin-6-one?
2-(3-chloro-2-methylanilino)-4-(3-hydroxy-3-phenylpropyl)-1H-pyrimidin-6-one has a molecular weight of 369.85 g/mol, XLogP of 4.14, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-methylanilino)-4-(3-hydroxy-3-phenylpropyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 139421641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).