1-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-3-(4-methoxy-2-methylphenyl)urea

C20H28N6O2 — CID 122357108

IUPAC1-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-3-(4-methoxy-2-methylphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2c(C)nc(N3CCN(C)CC3)nc2C)c(C)c1
InChIInChI=1S/C20H28N6O2/c1-13-12-16(28-5)6-7-17(13)23-20(27)24-18-14(2)21-19(22-15(18)3)26-10-8-25(4)9-11-26/h6-7,12H,8-11H2,1-5H3,(H2,23,24,27)
InChIKeyXGNIOAGAMFYAHP-UHFFFAOYSA-N
MW384.48 g/mol
LogP2.81
Rot. Bonds4

About 1-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-3-(4-methoxy-2-methylphenyl)urea

1-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-3-(4-methoxy-2-methylphenyl)urea (PubChem CID 122357108) has the molecular formula C20H28N6O2 and a molecular weight of 384.48 g/mol. Its IUPAC name is 1-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-3-(4-methoxy-2-methylphenyl)urea.

Molecular Properties

Compound Name1-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-3-(4-methoxy-2-methylphenyl)urea
PubChem CID122357108
Molecular FormulaC20H28N6O2
Molecular Weight384.48 g/mol
Exact Mass384.23
IUPAC Name1-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-3-(4-methoxy-2-methylphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2c(C)nc(N3CCN(C)CC3)nc2C)c(C)c1
InChIInChI=1S/C20H28N6O2/c1-13-12-16(28-5)6-7-17(13)23-20(27)24-18-14(2)21-19(22-15(18)3)26-10-8-25(4)9-11-26/h6-7,12H,8-11H2,1-5H3,(H2,23,24,27)
InChIKeyXGNIOAGAMFYAHP-UHFFFAOYSA-N
XLogP2.81
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(5-chloro-2-methoxyphenyl)-3-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]urea
CID 122357104
N-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-2-(4-methoxyphenoxy)acetamide
CID 122357170
1-(4,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)-3-(4-methoxyphenyl)urea
CID 122356489
1-(4,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)-3-(2-methoxyphenyl)urea
CID 71807357
N-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-2-(4-methylphenoxy)acetamide
CID 122357173
N-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]naphthalene-2-carboxamide
CID 122357062
(2R)-2-(6-methoxynaphthalen-2-yl)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 39948414
1-(2-chloro-4-methylphenyl)-3-(4,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)urea
CID 122356509
N-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-4-methylbenzamide
CID 122357040
1-amino-3-(4-methoxy-2-methylphenyl)urea
CID 62872642
1-(2,4-difluorophenyl)-3-(4-methoxy-2-methylphenyl)urea
CID 972200
1-(4-methoxy-2-methylphenyl)-4-methylpiperazine
CID 21363831

Frequently Asked Questions

What is the IUPAC name of 1-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-3-(4-methoxy-2-methylphenyl)urea?
The IUPAC name of 1-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-3-(4-methoxy-2-methylphenyl)urea (CID 122357108) is 1-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-3-(4-methoxy-2-methylphenyl)urea.
What is the SMILES notation for 1-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-3-(4-methoxy-2-methylphenyl)urea?
The canonical SMILES for 1-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-3-(4-methoxy-2-methylphenyl)urea is COc1ccc(NC(=O)Nc2c(C)nc(N3CCN(C)CC3)nc2C)c(C)c1.
What is the InChIKey of 1-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-3-(4-methoxy-2-methylphenyl)urea?
The InChIKey is XGNIOAGAMFYAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O2/c1-13-12-16(28-5)6-7-17(13)23-20(27)24-18-14(2)21-19(22-15(18)3)26-10-8-25(4)9-11-26/h6-7,12H,8-11H2,1-5H3,(H2,23,24,27).
What are the key properties of 1-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-3-(4-methoxy-2-methylphenyl)urea?
1-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-3-(4-methoxy-2-methylphenyl)urea has a molecular weight of 384.48 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-3-(4-methoxy-2-methylphenyl)urea is sourced from PubChem (CID 122357108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).