1-[(2S)-2-amino-3-methylpentyl]-3-(pyridin-4-ylmethyl)urea

C13H22N4O — CID 68747960

IUPAC1-[(2S)-2-amino-3-methylpentyl]-3-(pyridin-4-ylmethyl)urea
SMILESCCC(C)[C@H](N)CNC(=O)NCc1ccncc1
InChIInChI=1S/C13H22N4O/c1-3-10(2)12(14)9-17-13(18)16-8-11-4-6-15-7-5-11/h4-7,10,12H,3,8-9,14H2,1-2H3,(H2,16,17,18)/t10?,12-/m1/s1
InChIKeyPYFGTBQDOGZHDR-TVKKRMFBSA-N
MW250.35 g/mol
LogP1.25
Rot. Bonds6

About 1-[(2S)-2-amino-3-methylpentyl]-3-(pyridin-4-ylmethyl)urea

1-[(2S)-2-amino-3-methylpentyl]-3-(pyridin-4-ylmethyl)urea (PubChem CID 68747960) has the molecular formula C13H22N4O and a molecular weight of 250.35 g/mol. Its IUPAC name is 1-[(2S)-2-amino-3-methylpentyl]-3-(pyridin-4-ylmethyl)urea.

Molecular Properties

Compound Name1-[(2S)-2-amino-3-methylpentyl]-3-(pyridin-4-ylmethyl)urea
PubChem CID68747960
Molecular FormulaC13H22N4O
Molecular Weight250.35 g/mol
Exact Mass250.18
IUPAC Name1-[(2S)-2-amino-3-methylpentyl]-3-(pyridin-4-ylmethyl)urea
SMILESCCC(C)[C@H](N)CNC(=O)NCc1ccncc1
InChIInChI=1S/C13H22N4O/c1-3-10(2)12(14)9-17-13(18)16-8-11-4-6-15-7-5-11/h4-7,10,12H,3,8-9,14H2,1-2H3,(H2,16,17,18)/t10?,12-/m1/s1
InChIKeyPYFGTBQDOGZHDR-TVKKRMFBSA-N
XLogP1.25
TPSA80.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2S)-2-amino-3-methylpentyl]-2-pyridin-4-ylacetamide
CID 67292667
(2S,3S)-3-methyl-2-(pyridin-4-ylmethylcarbamoylamino)pentanoic acid
CID 61194205
2-amino-4-methyl-N-(pyridin-4-ylmethyl)pentanamide
CID 43107780
1-[2-(4-methylpiperidin-1-yl)propyl]-3-(pyridin-4-ylmethyl)urea
CID 60598083
1-[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(pyridin-4-ylmethyl)urea
CID 95570484
1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(pyridin-4-ylmethyl)urea
CID 56813976
1-(2-hydroxy-3-methylpentyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 111337894
ethane;pyridin-4-ylmethylurea
CID 144877282
2-methyl-5-(pyridin-4-ylmethylcarbamoylamino)pentanoic acid
CID 104686194
(2S)-2-amino-3,3-dimethyl-N-(pyridin-4-ylmethyl)butanamide
CID 61148496
1-[(2-ethoxyphenyl)methyl]-3-(pyridin-4-ylmethyl)urea
CID 60569628
1-(2-methylprop-1-enyl)-3-(pyridin-4-ylmethyl)urea
CID 108909886

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-amino-3-methylpentyl]-3-(pyridin-4-ylmethyl)urea?
The IUPAC name of 1-[(2S)-2-amino-3-methylpentyl]-3-(pyridin-4-ylmethyl)urea (CID 68747960) is 1-[(2S)-2-amino-3-methylpentyl]-3-(pyridin-4-ylmethyl)urea.
What is the SMILES notation for 1-[(2S)-2-amino-3-methylpentyl]-3-(pyridin-4-ylmethyl)urea?
The canonical SMILES for 1-[(2S)-2-amino-3-methylpentyl]-3-(pyridin-4-ylmethyl)urea is CCC(C)[C@H](N)CNC(=O)NCc1ccncc1.
What is the InChIKey of 1-[(2S)-2-amino-3-methylpentyl]-3-(pyridin-4-ylmethyl)urea?
The InChIKey is PYFGTBQDOGZHDR-TVKKRMFBSA-N. The full InChI is InChI=1S/C13H22N4O/c1-3-10(2)12(14)9-17-13(18)16-8-11-4-6-15-7-5-11/h4-7,10,12H,3,8-9,14H2,1-2H3,(H2,16,17,18)/t10?,12-/m1/s1.
What are the key properties of 1-[(2S)-2-amino-3-methylpentyl]-3-(pyridin-4-ylmethyl)urea?
1-[(2S)-2-amino-3-methylpentyl]-3-(pyridin-4-ylmethyl)urea has a molecular weight of 250.35 g/mol, XLogP of 1.25, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-amino-3-methylpentyl]-3-(pyridin-4-ylmethyl)urea is sourced from PubChem (CID 68747960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).