1-[3-[3-(2-aminopyrimidin-4-yl)-1-methylpyrazol-4-yl]phenyl]-3-(4-methylphenyl)urea

C22H21N7O — CID 90326590

IUPAC1-[3-[3-(2-aminopyrimidin-4-yl)-1-methylpyrazol-4-yl]phenyl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2cccc(-c3cn(C)nc3-c3ccnc(N)n3)c2)cc1
InChIInChI=1S/C22H21N7O/c1-14-6-8-16(9-7-14)25-22(30)26-17-5-3-4-15(12-17)18-13-29(2)28-20(18)19-10-11-24-21(23)27-19/h3-13H,1-2H3,(H2,23,24,27)(H2,25,26,30)
InChIKeyKCXNSZUIDYUYFU-UHFFFAOYSA-N
MW399.46 g/mol
LogP4.08
Rot. Bonds4

About 1-[3-[3-(2-aminopyrimidin-4-yl)-1-methylpyrazol-4-yl]phenyl]-3-(4-methylphenyl)urea

1-[3-[3-(2-aminopyrimidin-4-yl)-1-methylpyrazol-4-yl]phenyl]-3-(4-methylphenyl)urea (PubChem CID 90326590) has the molecular formula C22H21N7O and a molecular weight of 399.46 g/mol. Its IUPAC name is 1-[3-[3-(2-aminopyrimidin-4-yl)-1-methylpyrazol-4-yl]phenyl]-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-[3-[3-(2-aminopyrimidin-4-yl)-1-methylpyrazol-4-yl]phenyl]-3-(4-methylphenyl)urea
PubChem CID90326590
Molecular FormulaC22H21N7O
Molecular Weight399.46 g/mol
Exact Mass399.18
IUPAC Name1-[3-[3-(2-aminopyrimidin-4-yl)-1-methylpyrazol-4-yl]phenyl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2cccc(-c3cn(C)nc3-c3ccnc(N)n3)c2)cc1
InChIInChI=1S/C22H21N7O/c1-14-6-8-16(9-7-14)25-22(30)26-17-5-3-4-15(12-17)18-13-29(2)28-20(18)19-10-11-24-21(23)27-19/h3-13H,1-2H3,(H2,23,24,27)(H2,25,26,30)
InChIKeyKCXNSZUIDYUYFU-UHFFFAOYSA-N
XLogP4.08
TPSA110.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(2-aminopyrimidin-4-yl)-1-methylpyrazol-4-yl]phenyl]-3-(4-methylphenyl)urea?
The IUPAC name of 1-[3-[3-(2-aminopyrimidin-4-yl)-1-methylpyrazol-4-yl]phenyl]-3-(4-methylphenyl)urea (CID 90326590) is 1-[3-[3-(2-aminopyrimidin-4-yl)-1-methylpyrazol-4-yl]phenyl]-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-[3-[3-(2-aminopyrimidin-4-yl)-1-methylpyrazol-4-yl]phenyl]-3-(4-methylphenyl)urea?
The canonical SMILES for 1-[3-[3-(2-aminopyrimidin-4-yl)-1-methylpyrazol-4-yl]phenyl]-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)Nc2cccc(-c3cn(C)nc3-c3ccnc(N)n3)c2)cc1.
What is the InChIKey of 1-[3-[3-(2-aminopyrimidin-4-yl)-1-methylpyrazol-4-yl]phenyl]-3-(4-methylphenyl)urea?
The InChIKey is KCXNSZUIDYUYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O/c1-14-6-8-16(9-7-14)25-22(30)26-17-5-3-4-15(12-17)18-13-29(2)28-20(18)19-10-11-24-21(23)27-19/h3-13H,1-2H3,(H2,23,24,27)(H2,25,26,30).
What are the key properties of 1-[3-[3-(2-aminopyrimidin-4-yl)-1-methylpyrazol-4-yl]phenyl]-3-(4-methylphenyl)urea?
1-[3-[3-(2-aminopyrimidin-4-yl)-1-methylpyrazol-4-yl]phenyl]-3-(4-methylphenyl)urea has a molecular weight of 399.46 g/mol, XLogP of 4.08, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(2-aminopyrimidin-4-yl)-1-methylpyrazol-4-yl]phenyl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 90326590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).