1-[(2-methylpyrimidin-4-yl)methyl]-3-[(2S)-4-(1-methylpyrrol-2-yl)butan-2-yl]urea

C16H23N5O — CID 96518467

IUPAC1-[(2-methylpyrimidin-4-yl)methyl]-3-[(2S)-4-(1-methylpyrrol-2-yl)butan-2-yl]urea
SMILESCc1nccc(CNC(=O)N[C@@H](C)CCc2cccn2C)n1
InChIInChI=1S/C16H23N5O/c1-12(6-7-15-5-4-10-21(15)3)19-16(22)18-11-14-8-9-17-13(2)20-14/h4-5,8-10,12H,6-7,11H2,1-3H3,(H2,18,19,22)/t12-/m0/s1
InChIKeyUSYASCGFSSHOQO-LBPRGKRZSA-N
MW301.39 g/mol
LogP1.94
Rot. Bonds6

About 1-[(2-methylpyrimidin-4-yl)methyl]-3-[(2S)-4-(1-methylpyrrol-2-yl)butan-2-yl]urea

1-[(2-methylpyrimidin-4-yl)methyl]-3-[(2S)-4-(1-methylpyrrol-2-yl)butan-2-yl]urea (PubChem CID 96518467) has the molecular formula C16H23N5O and a molecular weight of 301.39 g/mol. Its IUPAC name is 1-[(2-methylpyrimidin-4-yl)methyl]-3-[(2S)-4-(1-methylpyrrol-2-yl)butan-2-yl]urea.

Molecular Properties

Compound Name1-[(2-methylpyrimidin-4-yl)methyl]-3-[(2S)-4-(1-methylpyrrol-2-yl)butan-2-yl]urea
PubChem CID96518467
Molecular FormulaC16H23N5O
Molecular Weight301.39 g/mol
Exact Mass301.19
IUPAC Name1-[(2-methylpyrimidin-4-yl)methyl]-3-[(2S)-4-(1-methylpyrrol-2-yl)butan-2-yl]urea
SMILESCc1nccc(CNC(=O)N[C@@H](C)CCc2cccn2C)n1
InChIInChI=1S/C16H23N5O/c1-12(6-7-15-5-4-10-21(15)3)19-16(22)18-11-14-8-9-17-13(2)20-14/h4-5,8-10,12H,6-7,11H2,1-3H3,(H2,18,19,22)/t12-/m0/s1
InChIKeyUSYASCGFSSHOQO-LBPRGKRZSA-N
XLogP1.94
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-hydroxyethyl)-3-[4-(1-methylpyrrol-2-yl)butan-2-yl]urea
CID 111474130
1-(3-methylbutan-2-yl)-3-[(2-methylpyrimidin-4-yl)methyl]urea
CID 47328249
1-(4-hydroxy-2-methylpentyl)-3-[4-(1-methylpyrrol-2-yl)butan-2-yl]urea
CID 111508300
1-(1-hydroxy-4-methylpentan-3-yl)-3-[4-(1-methylpyrrol-2-yl)butan-2-yl]urea
CID 111508276
1-[4-(methoxymethyl)-1,3-thiazol-2-yl]-3-[4-(1-methylpyrrol-2-yl)butan-2-yl]urea
CID 71991764
7-methyl-N-[4-(1-methylpyrrol-2-yl)butan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 71999055
(2R)-4-hydroxy-2-[(2-methylpyrimidin-4-yl)methylcarbamoylamino]butanoic acid
CID 107827257
N-butan-2-yl-2-[(2-methylpyrimidin-4-yl)methylamino]acetamide
CID 54901886
1-[(2-methylpyrimidin-4-yl)methyl]-3-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 94651117
1-[1-(2-fluorophenoxy)propan-2-yl]-3-[(1-methylpyrrol-2-yl)methyl]urea
CID 75374781
3-[(2-methylpyrimidin-4-yl)methylamino]butanoic acid
CID 61015669
2-methyl-3-[(2-methylpyrimidin-4-yl)methylamino]-3-oxopropanoic acid
CID 114897739

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpyrimidin-4-yl)methyl]-3-[(2S)-4-(1-methylpyrrol-2-yl)butan-2-yl]urea?
The IUPAC name of 1-[(2-methylpyrimidin-4-yl)methyl]-3-[(2S)-4-(1-methylpyrrol-2-yl)butan-2-yl]urea (CID 96518467) is 1-[(2-methylpyrimidin-4-yl)methyl]-3-[(2S)-4-(1-methylpyrrol-2-yl)butan-2-yl]urea.
What is the SMILES notation for 1-[(2-methylpyrimidin-4-yl)methyl]-3-[(2S)-4-(1-methylpyrrol-2-yl)butan-2-yl]urea?
The canonical SMILES for 1-[(2-methylpyrimidin-4-yl)methyl]-3-[(2S)-4-(1-methylpyrrol-2-yl)butan-2-yl]urea is Cc1nccc(CNC(=O)N[C@@H](C)CCc2cccn2C)n1.
What is the InChIKey of 1-[(2-methylpyrimidin-4-yl)methyl]-3-[(2S)-4-(1-methylpyrrol-2-yl)butan-2-yl]urea?
The InChIKey is USYASCGFSSHOQO-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H23N5O/c1-12(6-7-15-5-4-10-21(15)3)19-16(22)18-11-14-8-9-17-13(2)20-14/h4-5,8-10,12H,6-7,11H2,1-3H3,(H2,18,19,22)/t12-/m0/s1.
What are the key properties of 1-[(2-methylpyrimidin-4-yl)methyl]-3-[(2S)-4-(1-methylpyrrol-2-yl)butan-2-yl]urea?
1-[(2-methylpyrimidin-4-yl)methyl]-3-[(2S)-4-(1-methylpyrrol-2-yl)butan-2-yl]urea has a molecular weight of 301.39 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylpyrimidin-4-yl)methyl]-3-[(2S)-4-(1-methylpyrrol-2-yl)butan-2-yl]urea is sourced from PubChem (CID 96518467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).