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

C20H20ClN3O3 — CID 139421490

IUPAC2-(3-chloro-2-methylanilino)-4-(3-hydroxy-3-phenylpropoxy)-1H-pyrimidin-6-one
SMILESCc1c(Cl)cccc1Nc1nc(OCCC(O)c2ccccc2)cc(=O)[nH]1
InChIInChI=1S/C20H20ClN3O3/c1-13-15(21)8-5-9-16(13)22-20-23-18(26)12-19(24-20)27-11-10-17(25)14-6-3-2-4-7-14/h2-9,12,17,25H,10-11H2,1H3,(H2,22,23,24,26)
InChIKeyMDXKPKVFKCVEQX-UHFFFAOYSA-N
MW385.85 g/mol
LogP3.98
Rot. Bonds7

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

2-(3-chloro-2-methylanilino)-4-(3-hydroxy-3-phenylpropoxy)-1H-pyrimidin-6-one (PubChem CID 139421490) has the molecular formula C20H20ClN3O3 and a molecular weight of 385.85 g/mol. Its IUPAC name is 2-(3-chloro-2-methylanilino)-4-(3-hydroxy-3-phenylpropoxy)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(3-chloro-2-methylanilino)-4-(3-hydroxy-3-phenylpropoxy)-1H-pyrimidin-6-one
PubChem CID139421490
Molecular FormulaC20H20ClN3O3
Molecular Weight385.85 g/mol
Exact Mass385.12
IUPAC Name2-(3-chloro-2-methylanilino)-4-(3-hydroxy-3-phenylpropoxy)-1H-pyrimidin-6-one
SMILESCc1c(Cl)cccc1Nc1nc(OCCC(O)c2ccccc2)cc(=O)[nH]1
InChIInChI=1S/C20H20ClN3O3/c1-13-15(21)8-5-9-16(13)22-20-23-18(26)12-19(24-20)27-11-10-17(25)14-6-3-2-4-7-14/h2-9,12,17,25H,10-11H2,1H3,(H2,22,23,24,26)
InChIKeyMDXKPKVFKCVEQX-UHFFFAOYSA-N
XLogP3.98
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.85
LogP ≤ 53.98
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-(3-hydroxy-3-phenylpropoxy)-1H-pyrimidin-6-one?
The IUPAC name of 2-(3-chloro-2-methylanilino)-4-(3-hydroxy-3-phenylpropoxy)-1H-pyrimidin-6-one (CID 139421490) is 2-(3-chloro-2-methylanilino)-4-(3-hydroxy-3-phenylpropoxy)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(3-chloro-2-methylanilino)-4-(3-hydroxy-3-phenylpropoxy)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(3-chloro-2-methylanilino)-4-(3-hydroxy-3-phenylpropoxy)-1H-pyrimidin-6-one is Cc1c(Cl)cccc1Nc1nc(OCCC(O)c2ccccc2)cc(=O)[nH]1.
What is the InChIKey of 2-(3-chloro-2-methylanilino)-4-(3-hydroxy-3-phenylpropoxy)-1H-pyrimidin-6-one?
The InChIKey is MDXKPKVFKCVEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O3/c1-13-15(21)8-5-9-16(13)22-20-23-18(26)12-19(24-20)27-11-10-17(25)14-6-3-2-4-7-14/h2-9,12,17,25H,10-11H2,1H3,(H2,22,23,24,26).
What are the key properties of 2-(3-chloro-2-methylanilino)-4-(3-hydroxy-3-phenylpropoxy)-1H-pyrimidin-6-one?
2-(3-chloro-2-methylanilino)-4-(3-hydroxy-3-phenylpropoxy)-1H-pyrimidin-6-one has a molecular weight of 385.85 g/mol, XLogP of 3.98, 7 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-(3-hydroxy-3-phenylpropoxy)-1H-pyrimidin-6-one is sourced from PubChem (CID 139421490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).