1-[2-(4-methoxyphenyl)-5-methylpyrazolo[4,3-d]pyrimidin-7-yl]-3-phenylurea

C20H18N6O2 — CID 71600103

IUPAC1-[2-(4-methoxyphenyl)-5-methylpyrazolo[4,3-d]pyrimidin-7-yl]-3-phenylurea
SMILESCOc1ccc(-n2cc3nc(C)nc(NC(=O)Nc4ccccc4)c3n2)cc1
InChIInChI=1S/C20H18N6O2/c1-13-21-17-12-26(15-8-10-16(28-2)11-9-15)25-18(17)19(22-13)24-20(27)23-14-6-4-3-5-7-14/h3-12H,1-2H3,(H2,21,22,23,24,27)
InChIKeyURUYPKRYCMEMRR-UHFFFAOYSA-N
MW374.40 g/mol
LogP3.78
Rot. Bonds4

About 1-[2-(4-methoxyphenyl)-5-methylpyrazolo[4,3-d]pyrimidin-7-yl]-3-phenylurea

1-[2-(4-methoxyphenyl)-5-methylpyrazolo[4,3-d]pyrimidin-7-yl]-3-phenylurea (PubChem CID 71600103) has the molecular formula C20H18N6O2 and a molecular weight of 374.40 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenyl)-5-methylpyrazolo[4,3-d]pyrimidin-7-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[2-(4-methoxyphenyl)-5-methylpyrazolo[4,3-d]pyrimidin-7-yl]-3-phenylurea
PubChem CID71600103
Molecular FormulaC20H18N6O2
Molecular Weight374.40 g/mol
Exact Mass374.15
IUPAC Name1-[2-(4-methoxyphenyl)-5-methylpyrazolo[4,3-d]pyrimidin-7-yl]-3-phenylurea
SMILESCOc1ccc(-n2cc3nc(C)nc(NC(=O)Nc4ccccc4)c3n2)cc1
InChIInChI=1S/C20H18N6O2/c1-13-21-17-12-26(15-8-10-16(28-2)11-9-15)25-18(17)19(22-13)24-20(27)23-14-6-4-3-5-7-14/h3-12H,1-2H3,(H2,21,22,23,24,27)
InChIKeyURUYPKRYCMEMRR-UHFFFAOYSA-N
XLogP3.78
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 53.78
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)-5-methylpyrazolo[4,3-d]pyrimidin-7-yl]-3-phenylurea?
The IUPAC name of 1-[2-(4-methoxyphenyl)-5-methylpyrazolo[4,3-d]pyrimidin-7-yl]-3-phenylurea (CID 71600103) is 1-[2-(4-methoxyphenyl)-5-methylpyrazolo[4,3-d]pyrimidin-7-yl]-3-phenylurea.
What is the SMILES notation for 1-[2-(4-methoxyphenyl)-5-methylpyrazolo[4,3-d]pyrimidin-7-yl]-3-phenylurea?
The canonical SMILES for 1-[2-(4-methoxyphenyl)-5-methylpyrazolo[4,3-d]pyrimidin-7-yl]-3-phenylurea is COc1ccc(-n2cc3nc(C)nc(NC(=O)Nc4ccccc4)c3n2)cc1.
What is the InChIKey of 1-[2-(4-methoxyphenyl)-5-methylpyrazolo[4,3-d]pyrimidin-7-yl]-3-phenylurea?
The InChIKey is URUYPKRYCMEMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O2/c1-13-21-17-12-26(15-8-10-16(28-2)11-9-15)25-18(17)19(22-13)24-20(27)23-14-6-4-3-5-7-14/h3-12H,1-2H3,(H2,21,22,23,24,27).
What are the key properties of 1-[2-(4-methoxyphenyl)-5-methylpyrazolo[4,3-d]pyrimidin-7-yl]-3-phenylurea?
1-[2-(4-methoxyphenyl)-5-methylpyrazolo[4,3-d]pyrimidin-7-yl]-3-phenylurea has a molecular weight of 374.40 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenyl)-5-methylpyrazolo[4,3-d]pyrimidin-7-yl]-3-phenylurea is sourced from PubChem (CID 71600103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).