1-methyl-1-[[2-(methylamino)pyrimidin-5-yl]methyl]-3-[4-methyl-1-[(3-methylphenyl)methyl]pyrazol-5-yl]urea

C20H25N7O — CID 118762777

IUPAC1-methyl-1-[[2-(methylamino)pyrimidin-5-yl]methyl]-3-[4-methyl-1-[(3-methylphenyl)methyl]pyrazol-5-yl]urea
SMILESCNc1ncc(CN(C)C(=O)Nc2c(C)cnn2Cc2cccc(C)c2)cn1
InChIInChI=1S/C20H25N7O/c1-14-6-5-7-16(8-14)13-27-18(15(2)9-24-27)25-20(28)26(4)12-17-10-22-19(21-3)23-11-17/h5-11H,12-13H2,1-4H3,(H,25,28)(H,21,22,23)
InChIKeyQHLFNAUPBWGQEM-UHFFFAOYSA-N
MW379.47 g/mol
LogP3.04
Rot. Bonds6

About 1-methyl-1-[[2-(methylamino)pyrimidin-5-yl]methyl]-3-[4-methyl-1-[(3-methylphenyl)methyl]pyrazol-5-yl]urea

1-methyl-1-[[2-(methylamino)pyrimidin-5-yl]methyl]-3-[4-methyl-1-[(3-methylphenyl)methyl]pyrazol-5-yl]urea (PubChem CID 118762777) has the molecular formula C20H25N7O and a molecular weight of 379.47 g/mol. Its IUPAC name is 1-methyl-1-[[2-(methylamino)pyrimidin-5-yl]methyl]-3-[4-methyl-1-[(3-methylphenyl)methyl]pyrazol-5-yl]urea.

Molecular Properties

Compound Name1-methyl-1-[[2-(methylamino)pyrimidin-5-yl]methyl]-3-[4-methyl-1-[(3-methylphenyl)methyl]pyrazol-5-yl]urea
PubChem CID118762777
Molecular FormulaC20H25N7O
Molecular Weight379.47 g/mol
Exact Mass379.21
IUPAC Name1-methyl-1-[[2-(methylamino)pyrimidin-5-yl]methyl]-3-[4-methyl-1-[(3-methylphenyl)methyl]pyrazol-5-yl]urea
SMILESCNc1ncc(CN(C)C(=O)Nc2c(C)cnn2Cc2cccc(C)c2)cn1
InChIInChI=1S/C20H25N7O/c1-14-6-5-7-16(8-14)13-27-18(15(2)9-24-27)25-20(28)26(4)12-17-10-22-19(21-3)23-11-17/h5-11H,12-13H2,1-4H3,(H,25,28)(H,21,22,23)
InChIKeyQHLFNAUPBWGQEM-UHFFFAOYSA-N
XLogP3.04
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.47
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[[2-(methylamino)pyrimidin-5-yl]methyl]-3-[4-methyl-1-[(3-methylphenyl)methyl]pyrazol-5-yl]urea?
The IUPAC name of 1-methyl-1-[[2-(methylamino)pyrimidin-5-yl]methyl]-3-[4-methyl-1-[(3-methylphenyl)methyl]pyrazol-5-yl]urea (CID 118762777) is 1-methyl-1-[[2-(methylamino)pyrimidin-5-yl]methyl]-3-[4-methyl-1-[(3-methylphenyl)methyl]pyrazol-5-yl]urea.
What is the SMILES notation for 1-methyl-1-[[2-(methylamino)pyrimidin-5-yl]methyl]-3-[4-methyl-1-[(3-methylphenyl)methyl]pyrazol-5-yl]urea?
The canonical SMILES for 1-methyl-1-[[2-(methylamino)pyrimidin-5-yl]methyl]-3-[4-methyl-1-[(3-methylphenyl)methyl]pyrazol-5-yl]urea is CNc1ncc(CN(C)C(=O)Nc2c(C)cnn2Cc2cccc(C)c2)cn1.
What is the InChIKey of 1-methyl-1-[[2-(methylamino)pyrimidin-5-yl]methyl]-3-[4-methyl-1-[(3-methylphenyl)methyl]pyrazol-5-yl]urea?
The InChIKey is QHLFNAUPBWGQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7O/c1-14-6-5-7-16(8-14)13-27-18(15(2)9-24-27)25-20(28)26(4)12-17-10-22-19(21-3)23-11-17/h5-11H,12-13H2,1-4H3,(H,25,28)(H,21,22,23).
What are the key properties of 1-methyl-1-[[2-(methylamino)pyrimidin-5-yl]methyl]-3-[4-methyl-1-[(3-methylphenyl)methyl]pyrazol-5-yl]urea?
1-methyl-1-[[2-(methylamino)pyrimidin-5-yl]methyl]-3-[4-methyl-1-[(3-methylphenyl)methyl]pyrazol-5-yl]urea has a molecular weight of 379.47 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[[2-(methylamino)pyrimidin-5-yl]methyl]-3-[4-methyl-1-[(3-methylphenyl)methyl]pyrazol-5-yl]urea is sourced from PubChem (CID 118762777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).