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

C21H22ClN3O2 — CID 163587885

IUPAC2-(3-chloro-2-methylanilino)-4-(2-phenylpropoxymethyl)-1H-pyrimidin-6-one
SMILESCc1c(Cl)cccc1Nc1nc(COCC(C)c2ccccc2)cc(=O)[nH]1
InChIInChI=1S/C21H22ClN3O2/c1-14(16-7-4-3-5-8-16)12-27-13-17-11-20(26)25-21(23-17)24-19-10-6-9-18(22)15(19)2/h3-11,14H,12-13H2,1-2H3,(H2,23,24,25,26)
InChIKeyGNACHGGPCDNCAY-UHFFFAOYSA-N
MW383.88 g/mol
LogP4.80
Rot. Bonds7

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

2-(3-chloro-2-methylanilino)-4-(2-phenylpropoxymethyl)-1H-pyrimidin-6-one (PubChem CID 163587885) has the molecular formula C21H22ClN3O2 and a molecular weight of 383.88 g/mol. Its IUPAC name is 2-(3-chloro-2-methylanilino)-4-(2-phenylpropoxymethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(3-chloro-2-methylanilino)-4-(2-phenylpropoxymethyl)-1H-pyrimidin-6-one
PubChem CID163587885
Molecular FormulaC21H22ClN3O2
Molecular Weight383.88 g/mol
Exact Mass383.14
IUPAC Name2-(3-chloro-2-methylanilino)-4-(2-phenylpropoxymethyl)-1H-pyrimidin-6-one
SMILESCc1c(Cl)cccc1Nc1nc(COCC(C)c2ccccc2)cc(=O)[nH]1
InChIInChI=1S/C21H22ClN3O2/c1-14(16-7-4-3-5-8-16)12-27-13-17-11-20(26)25-21(23-17)24-19-10-6-9-18(22)15(19)2/h3-11,14H,12-13H2,1-2H3,(H2,23,24,25,26)
InChIKeyGNACHGGPCDNCAY-UHFFFAOYSA-N
XLogP4.80
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-methylanilino)-4-(2-phenylpropoxymethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(3-chloro-2-methylanilino)-4-(2-phenylpropoxymethyl)-1H-pyrimidin-6-one (CID 163587885) is 2-(3-chloro-2-methylanilino)-4-(2-phenylpropoxymethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(3-chloro-2-methylanilino)-4-(2-phenylpropoxymethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(3-chloro-2-methylanilino)-4-(2-phenylpropoxymethyl)-1H-pyrimidin-6-one is Cc1c(Cl)cccc1Nc1nc(COCC(C)c2ccccc2)cc(=O)[nH]1.
What is the InChIKey of 2-(3-chloro-2-methylanilino)-4-(2-phenylpropoxymethyl)-1H-pyrimidin-6-one?
The InChIKey is GNACHGGPCDNCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O2/c1-14(16-7-4-3-5-8-16)12-27-13-17-11-20(26)25-21(23-17)24-19-10-6-9-18(22)15(19)2/h3-11,14H,12-13H2,1-2H3,(H2,23,24,25,26).
What are the key properties of 2-(3-chloro-2-methylanilino)-4-(2-phenylpropoxymethyl)-1H-pyrimidin-6-one?
2-(3-chloro-2-methylanilino)-4-(2-phenylpropoxymethyl)-1H-pyrimidin-6-one has a molecular weight of 383.88 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-methylanilino)-4-(2-phenylpropoxymethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 163587885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).