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

C19H25ClN6O2 — CID 122357104

IUPAC1-(5-chloro-2-methoxyphenyl)-3-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]urea
SMILESCOc1ccc(Cl)cc1NC(=O)Nc1c(C)nc(N2CCN(C)CC2)nc1C
InChIInChI=1S/C19H25ClN6O2/c1-12-17(13(2)22-18(21-12)26-9-7-25(3)8-10-26)24-19(27)23-15-11-14(20)5-6-16(15)28-4/h5-6,11H,7-10H2,1-4H3,(H2,23,24,27)
InChIKeyIDXYRLALTOEQLP-UHFFFAOYSA-N
MW404.90 g/mol
LogP3.15
Rot. Bonds4

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

1-(5-chloro-2-methoxyphenyl)-3-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]urea (PubChem CID 122357104) has the molecular formula C19H25ClN6O2 and a molecular weight of 404.90 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-3-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]urea.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-3-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]urea
PubChem CID122357104
Molecular FormulaC19H25ClN6O2
Molecular Weight404.90 g/mol
Exact Mass404.17
IUPAC Name1-(5-chloro-2-methoxyphenyl)-3-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]urea
SMILESCOc1ccc(Cl)cc1NC(=O)Nc1c(C)nc(N2CCN(C)CC2)nc1C
InChIInChI=1S/C19H25ClN6O2/c1-12-17(13(2)22-18(21-12)26-9-7-25(3)8-10-26)24-19(27)23-15-11-14(20)5-6-16(15)28-4/h5-6,11H,7-10H2,1-4H3,(H2,23,24,27)
InChIKeyIDXYRLALTOEQLP-UHFFFAOYSA-N
XLogP3.15
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.90
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(5-chloro-2-methoxyphenyl)-3-(2-methoxy-4,6-dimethylpyrimidin-5-yl)urea
CID 122302630
1-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-3-(4-methoxy-2-methylphenyl)urea
CID 122357108
1-(5-chloro-2-methoxyphenyl)-3-(4-methylpiperazin-1-yl)urea
CID 971253
1-(4,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)-3-(2-methoxyphenyl)urea
CID 71807357
N-(5-chloro-2-methoxyphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]acetamide
CID 109008899
1-(5-chloro-2-methoxyphenyl)-3-(2,4,6-trimethylphenyl)urea
CID 108875486
1-(5-chloro-2-methoxyphenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)urea
CID 54459960
N-(5-chloro-2-methoxyphenyl)-1-methylpiperidine-4-carboxamide
CID 95968068
1-(5-chloro-2-methoxyphenyl)-3-(4,6-dimethyl-2-pyridinyl)urea
CID 971831
N-(5-chloro-2-methoxyphenyl)-6-methyl-2-(4-methylpiperidin-1-yl)pyrimidine-4-carboxamide
CID 109323043
1-(5-chloro-2-methoxyphenyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]urea
CID 71790148
1-(2-chloro-4-methylphenyl)-3-(4,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)urea
CID 122356509

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]urea?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]urea (CID 122357104) is 1-(5-chloro-2-methoxyphenyl)-3-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]urea.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-3-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]urea?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-3-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]urea is COc1ccc(Cl)cc1NC(=O)Nc1c(C)nc(N2CCN(C)CC2)nc1C.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-3-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]urea?
The InChIKey is IDXYRLALTOEQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN6O2/c1-12-17(13(2)22-18(21-12)26-9-7-25(3)8-10-26)24-19(27)23-15-11-14(20)5-6-16(15)28-4/h5-6,11H,7-10H2,1-4H3,(H2,23,24,27).
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-3-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]urea?
1-(5-chloro-2-methoxyphenyl)-3-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]urea has a molecular weight of 404.90 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-3-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]urea is sourced from PubChem (CID 122357104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).