1-[2-(4-methoxyphenyl)ethyl]-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]urea

C19H26N6O2 — CID 90544075

IUPAC1-[2-(4-methoxyphenyl)ethyl]-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]urea
SMILESCOc1ccc(CCNC(=O)Nc2cc(N3CCN(C)CC3)ncn2)cc1
InChIInChI=1S/C19H26N6O2/c1-24-9-11-25(12-10-24)18-13-17(21-14-22-18)23-19(26)20-8-7-15-3-5-16(27-2)6-4-15/h3-6,13-14H,7-12H2,1-2H3,(H2,20,21,22,23,26)
InChIKeyUCCAWUMTQHXEMI-UHFFFAOYSA-N
MW370.46 g/mol
LogP1.60
Rot. Bonds6

About 1-[2-(4-methoxyphenyl)ethyl]-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]urea

1-[2-(4-methoxyphenyl)ethyl]-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]urea (PubChem CID 90544075) has the molecular formula C19H26N6O2 and a molecular weight of 370.46 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenyl)ethyl]-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]urea.

Molecular Properties

Compound Name1-[2-(4-methoxyphenyl)ethyl]-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]urea
PubChem CID90544075
Molecular FormulaC19H26N6O2
Molecular Weight370.46 g/mol
Exact Mass370.21
IUPAC Name1-[2-(4-methoxyphenyl)ethyl]-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]urea
SMILESCOc1ccc(CCNC(=O)Nc2cc(N3CCN(C)CC3)ncn2)cc1
InChIInChI=1S/C19H26N6O2/c1-24-9-11-25(12-10-24)18-13-17(21-14-22-18)23-19(26)20-8-7-15-3-5-16(27-2)6-4-15/h3-6,13-14H,7-12H2,1-2H3,(H2,20,21,22,23,26)
InChIKeyUCCAWUMTQHXEMI-UHFFFAOYSA-N
XLogP1.60
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxyphenyl)ethyl]-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]urea?
The IUPAC name of 1-[2-(4-methoxyphenyl)ethyl]-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]urea (CID 90544075) is 1-[2-(4-methoxyphenyl)ethyl]-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]urea.
What is the SMILES notation for 1-[2-(4-methoxyphenyl)ethyl]-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]urea?
The canonical SMILES for 1-[2-(4-methoxyphenyl)ethyl]-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]urea is COc1ccc(CCNC(=O)Nc2cc(N3CCN(C)CC3)ncn2)cc1.
What is the InChIKey of 1-[2-(4-methoxyphenyl)ethyl]-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]urea?
The InChIKey is UCCAWUMTQHXEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O2/c1-24-9-11-25(12-10-24)18-13-17(21-14-22-18)23-19(26)20-8-7-15-3-5-16(27-2)6-4-15/h3-6,13-14H,7-12H2,1-2H3,(H2,20,21,22,23,26).
What are the key properties of 1-[2-(4-methoxyphenyl)ethyl]-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]urea?
1-[2-(4-methoxyphenyl)ethyl]-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]urea has a molecular weight of 370.46 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenyl)ethyl]-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]urea is sourced from PubChem (CID 90544075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).