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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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).