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

C19H18ClN3O3 — CID 139421658

IUPAC2-(3-chloro-2-methylanilino)-4-(2-hydroxy-2-phenylethoxy)-1H-pyrimidin-6-one
SMILESCc1c(Cl)cccc1Nc1nc(OCC(O)c2ccccc2)cc(=O)[nH]1
InChIInChI=1S/C19H18ClN3O3/c1-12-14(20)8-5-9-15(12)21-19-22-17(25)10-18(23-19)26-11-16(24)13-6-3-2-4-7-13/h2-10,16,24H,11H2,1H3,(H2,21,22,23,25)
InChIKeyDBRQVNGSQRKJLX-UHFFFAOYSA-N
MW371.82 g/mol
LogP3.59
Rot. Bonds6

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

2-(3-chloro-2-methylanilino)-4-(2-hydroxy-2-phenylethoxy)-1H-pyrimidin-6-one (PubChem CID 139421658) has the molecular formula C19H18ClN3O3 and a molecular weight of 371.82 g/mol. Its IUPAC name is 2-(3-chloro-2-methylanilino)-4-(2-hydroxy-2-phenylethoxy)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(3-chloro-2-methylanilino)-4-(2-hydroxy-2-phenylethoxy)-1H-pyrimidin-6-one
PubChem CID139421658
Molecular FormulaC19H18ClN3O3
Molecular Weight371.82 g/mol
Exact Mass371.10
IUPAC Name2-(3-chloro-2-methylanilino)-4-(2-hydroxy-2-phenylethoxy)-1H-pyrimidin-6-one
SMILESCc1c(Cl)cccc1Nc1nc(OCC(O)c2ccccc2)cc(=O)[nH]1
InChIInChI=1S/C19H18ClN3O3/c1-12-14(20)8-5-9-15(12)21-19-22-17(25)10-18(23-19)26-11-16(24)13-6-3-2-4-7-13/h2-10,16,24H,11H2,1H3,(H2,21,22,23,25)
InChIKeyDBRQVNGSQRKJLX-UHFFFAOYSA-N
XLogP3.59
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.82
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-methylanilino)-4-(2-hydroxy-2-phenylethoxy)-1H-pyrimidin-6-one?
The IUPAC name of 2-(3-chloro-2-methylanilino)-4-(2-hydroxy-2-phenylethoxy)-1H-pyrimidin-6-one (CID 139421658) is 2-(3-chloro-2-methylanilino)-4-(2-hydroxy-2-phenylethoxy)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(3-chloro-2-methylanilino)-4-(2-hydroxy-2-phenylethoxy)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(3-chloro-2-methylanilino)-4-(2-hydroxy-2-phenylethoxy)-1H-pyrimidin-6-one is Cc1c(Cl)cccc1Nc1nc(OCC(O)c2ccccc2)cc(=O)[nH]1.
What is the InChIKey of 2-(3-chloro-2-methylanilino)-4-(2-hydroxy-2-phenylethoxy)-1H-pyrimidin-6-one?
The InChIKey is DBRQVNGSQRKJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O3/c1-12-14(20)8-5-9-15(12)21-19-22-17(25)10-18(23-19)26-11-16(24)13-6-3-2-4-7-13/h2-10,16,24H,11H2,1H3,(H2,21,22,23,25).
What are the key properties of 2-(3-chloro-2-methylanilino)-4-(2-hydroxy-2-phenylethoxy)-1H-pyrimidin-6-one?
2-(3-chloro-2-methylanilino)-4-(2-hydroxy-2-phenylethoxy)-1H-pyrimidin-6-one has a molecular weight of 371.82 g/mol, XLogP of 3.59, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-methylanilino)-4-(2-hydroxy-2-phenylethoxy)-1H-pyrimidin-6-one is sourced from PubChem (CID 139421658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).