1-(2-hydroxyethyl)-3-[4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]urea

C18H21N7O2 — CID 69093755

IUPAC1-(2-hydroxyethyl)-3-[4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]urea
SMILESCc1cnc(Nc2cnn(C)c2)nc1-c1ccc(NC(=O)NCCO)cc1
InChIInChI=1S/C18H21N7O2/c1-12-9-20-17(22-15-10-21-25(2)11-15)24-16(12)13-3-5-14(6-4-13)23-18(27)19-7-8-26/h3-6,9-11,26H,7-8H2,1-2H3,(H2,19,23,27)(H,20,22,24)
InChIKeyNSJZUOPGPGQXGL-UHFFFAOYSA-N
MW367.41 g/mol
LogP2.04
Rot. Bonds6

About 1-(2-hydroxyethyl)-3-[4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]urea

1-(2-hydroxyethyl)-3-[4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]urea (PubChem CID 69093755) has the molecular formula C18H21N7O2 and a molecular weight of 367.41 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-3-[4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]urea.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-3-[4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]urea
PubChem CID69093755
Molecular FormulaC18H21N7O2
Molecular Weight367.41 g/mol
Exact Mass367.18
IUPAC Name1-(2-hydroxyethyl)-3-[4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]urea
SMILESCc1cnc(Nc2cnn(C)c2)nc1-c1ccc(NC(=O)NCCO)cc1
InChIInChI=1S/C18H21N7O2/c1-12-9-20-17(22-15-10-21-25(2)11-15)24-16(12)13-3-5-14(6-4-13)23-18(27)19-7-8-26/h3-6,9-11,26H,7-8H2,1-2H3,(H2,19,23,27)(H,20,22,24)
InChIKeyNSJZUOPGPGQXGL-UHFFFAOYSA-N
XLogP2.04
TPSA116.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-3-[4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]urea?
The IUPAC name of 1-(2-hydroxyethyl)-3-[4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]urea (CID 69093755) is 1-(2-hydroxyethyl)-3-[4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]urea.
What is the SMILES notation for 1-(2-hydroxyethyl)-3-[4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]urea?
The canonical SMILES for 1-(2-hydroxyethyl)-3-[4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]urea is Cc1cnc(Nc2cnn(C)c2)nc1-c1ccc(NC(=O)NCCO)cc1.
What is the InChIKey of 1-(2-hydroxyethyl)-3-[4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]urea?
The InChIKey is NSJZUOPGPGQXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O2/c1-12-9-20-17(22-15-10-21-25(2)11-15)24-16(12)13-3-5-14(6-4-13)23-18(27)19-7-8-26/h3-6,9-11,26H,7-8H2,1-2H3,(H2,19,23,27)(H,20,22,24).
What are the key properties of 1-(2-hydroxyethyl)-3-[4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]urea?
1-(2-hydroxyethyl)-3-[4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]urea has a molecular weight of 367.41 g/mol, XLogP of 2.04, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-3-[4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]urea is sourced from PubChem (CID 69093755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).