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

C18H24N6O2 — CID 71790138

IUPAC1-(2-methoxy-5-methylphenyl)-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]urea
SMILESCOc1ccc(C)cc1NC(=O)Nc1cnc(N2CCN(C)CC2)nc1
InChIInChI=1S/C18H24N6O2/c1-13-4-5-16(26-3)15(10-13)22-18(25)21-14-11-19-17(20-12-14)24-8-6-23(2)7-9-24/h4-5,10-12H,6-9H2,1-3H3,(H2,21,22,25)
InChIKeyBONIWESYYKSFCL-UHFFFAOYSA-N
MW356.43 g/mol
LogP2.19
Rot. Bonds4

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

1-(2-methoxy-5-methylphenyl)-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]urea (PubChem CID 71790138) has the molecular formula C18H24N6O2 and a molecular weight of 356.43 g/mol. Its IUPAC name is 1-(2-methoxy-5-methylphenyl)-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]urea.

Molecular Properties

Compound Name1-(2-methoxy-5-methylphenyl)-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]urea
PubChem CID71790138
Molecular FormulaC18H24N6O2
Molecular Weight356.43 g/mol
Exact Mass356.20
IUPAC Name1-(2-methoxy-5-methylphenyl)-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]urea
SMILESCOc1ccc(C)cc1NC(=O)Nc1cnc(N2CCN(C)CC2)nc1
InChIInChI=1S/C18H24N6O2/c1-13-4-5-16(26-3)15(10-13)22-18(25)21-14-11-19-17(20-12-14)24-8-6-23(2)7-9-24/h4-5,10-12H,6-9H2,1-3H3,(H2,21,22,25)
InChIKeyBONIWESYYKSFCL-UHFFFAOYSA-N
XLogP2.19
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-5-methylphenyl)-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]urea?
The IUPAC name of 1-(2-methoxy-5-methylphenyl)-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]urea (CID 71790138) is 1-(2-methoxy-5-methylphenyl)-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]urea.
What is the SMILES notation for 1-(2-methoxy-5-methylphenyl)-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]urea?
The canonical SMILES for 1-(2-methoxy-5-methylphenyl)-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]urea is COc1ccc(C)cc1NC(=O)Nc1cnc(N2CCN(C)CC2)nc1.
What is the InChIKey of 1-(2-methoxy-5-methylphenyl)-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]urea?
The InChIKey is BONIWESYYKSFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O2/c1-13-4-5-16(26-3)15(10-13)22-18(25)21-14-11-19-17(20-12-14)24-8-6-23(2)7-9-24/h4-5,10-12H,6-9H2,1-3H3,(H2,21,22,25).
What are the key properties of 1-(2-methoxy-5-methylphenyl)-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]urea?
1-(2-methoxy-5-methylphenyl)-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]urea has a molecular weight of 356.43 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-5-methylphenyl)-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]urea is sourced from PubChem (CID 71790138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).