2-(3-chloro-2-methylanilino)-4-(3-hydroxy-3-phenylpropoxy)-5-methoxy-1H-pyrimidin-6-one

C21H22ClN3O4 — CID 139421665

IUPAC2-(3-chloro-2-methylanilino)-4-(3-hydroxy-3-phenylpropoxy)-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(OCCC(O)c2ccccc2)nc(Nc2cccc(Cl)c2C)[nH]c1=O
InChIInChI=1S/C21H22ClN3O4/c1-13-15(22)9-6-10-16(13)23-21-24-19(27)18(28-2)20(25-21)29-12-11-17(26)14-7-4-3-5-8-14/h3-10,17,26H,11-12H2,1-2H3,(H2,23,24,25,27)
InChIKeyKLPNYGICKGOCMI-UHFFFAOYSA-N
MW415.88 g/mol
LogP3.99
Rot. Bonds8

About 2-(3-chloro-2-methylanilino)-4-(3-hydroxy-3-phenylpropoxy)-5-methoxy-1H-pyrimidin-6-one

2-(3-chloro-2-methylanilino)-4-(3-hydroxy-3-phenylpropoxy)-5-methoxy-1H-pyrimidin-6-one (PubChem CID 139421665) has the molecular formula C21H22ClN3O4 and a molecular weight of 415.88 g/mol. Its IUPAC name is 2-(3-chloro-2-methylanilino)-4-(3-hydroxy-3-phenylpropoxy)-5-methoxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(3-chloro-2-methylanilino)-4-(3-hydroxy-3-phenylpropoxy)-5-methoxy-1H-pyrimidin-6-one
PubChem CID139421665
Molecular FormulaC21H22ClN3O4
Molecular Weight415.88 g/mol
Exact Mass415.13
IUPAC Name2-(3-chloro-2-methylanilino)-4-(3-hydroxy-3-phenylpropoxy)-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(OCCC(O)c2ccccc2)nc(Nc2cccc(Cl)c2C)[nH]c1=O
InChIInChI=1S/C21H22ClN3O4/c1-13-15(22)9-6-10-16(13)23-21-24-19(27)18(28-2)20(25-21)29-12-11-17(26)14-7-4-3-5-8-14/h3-10,17,26H,11-12H2,1-2H3,(H2,23,24,25,27)
InChIKeyKLPNYGICKGOCMI-UHFFFAOYSA-N
XLogP3.99
TPSA96.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.88
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-methylanilino)-4-(3-hydroxy-3-phenylpropoxy)-5-methoxy-1H-pyrimidin-6-one?
The IUPAC name of 2-(3-chloro-2-methylanilino)-4-(3-hydroxy-3-phenylpropoxy)-5-methoxy-1H-pyrimidin-6-one (CID 139421665) is 2-(3-chloro-2-methylanilino)-4-(3-hydroxy-3-phenylpropoxy)-5-methoxy-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(3-chloro-2-methylanilino)-4-(3-hydroxy-3-phenylpropoxy)-5-methoxy-1H-pyrimidin-6-one?
The canonical SMILES for 2-(3-chloro-2-methylanilino)-4-(3-hydroxy-3-phenylpropoxy)-5-methoxy-1H-pyrimidin-6-one is COc1c(OCCC(O)c2ccccc2)nc(Nc2cccc(Cl)c2C)[nH]c1=O.
What is the InChIKey of 2-(3-chloro-2-methylanilino)-4-(3-hydroxy-3-phenylpropoxy)-5-methoxy-1H-pyrimidin-6-one?
The InChIKey is KLPNYGICKGOCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O4/c1-13-15(22)9-6-10-16(13)23-21-24-19(27)18(28-2)20(25-21)29-12-11-17(26)14-7-4-3-5-8-14/h3-10,17,26H,11-12H2,1-2H3,(H2,23,24,25,27).
What are the key properties of 2-(3-chloro-2-methylanilino)-4-(3-hydroxy-3-phenylpropoxy)-5-methoxy-1H-pyrimidin-6-one?
2-(3-chloro-2-methylanilino)-4-(3-hydroxy-3-phenylpropoxy)-5-methoxy-1H-pyrimidin-6-one has a molecular weight of 415.88 g/mol, XLogP of 3.99, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-methylanilino)-4-(3-hydroxy-3-phenylpropoxy)-5-methoxy-1H-pyrimidin-6-one is sourced from PubChem (CID 139421665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).