N-butyl-3-[(3S)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide

C19H33N5O — CID 95102904

IUPACN-butyl-3-[(3S)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide
SMILESCCCCNC(=O)CC[C@@H]1CCCN(c2cc(NCCC)ncn2)C1
InChIInChI=1S/C19H33N5O/c1-3-5-11-21-19(25)9-8-16-7-6-12-24(14-16)18-13-17(20-10-4-2)22-15-23-18/h13,15-16H,3-12,14H2,1-2H3,(H,21,25)(H,20,22,23)/t16-/m0/s1
InChIKeyOFYCXDMLLKWVOW-INIZCTEOSA-N
MW347.51 g/mol
LogP3.21
Rot. Bonds10

About N-butyl-3-[(3S)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide

N-butyl-3-[(3S)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide (PubChem CID 95102904) has the molecular formula C19H33N5O and a molecular weight of 347.51 g/mol. Its IUPAC name is N-butyl-3-[(3S)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide.

Molecular Properties

Compound NameN-butyl-3-[(3S)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide
PubChem CID95102904
Molecular FormulaC19H33N5O
Molecular Weight347.51 g/mol
Exact Mass347.27
IUPAC NameN-butyl-3-[(3S)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide
SMILESCCCCNC(=O)CC[C@@H]1CCCN(c2cc(NCCC)ncn2)C1
InChIInChI=1S/C19H33N5O/c1-3-5-11-21-19(25)9-8-16-7-6-12-24(14-16)18-13-17(20-10-4-2)22-15-23-18/h13,15-16H,3-12,14H2,1-2H3,(H,21,25)(H,20,22,23)/t16-/m0/s1
InChIKeyOFYCXDMLLKWVOW-INIZCTEOSA-N
XLogP3.21
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.51
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(2R)-butan-2-yl]-3-[(3S)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide
CID 98749562
N-butan-2-yl-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide
CID 53174251
3-[(3R)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-N-(3-methylbutyl)propanamide
CID 95102952
N-[(2,4-difluorophenyl)methyl]-3-[(3R)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide
CID 95102837
N-[(3-fluorophenyl)methyl]-3-[(3S)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide
CID 95102834
N-[(1R)-1-(4-fluorophenyl)ethyl]-3-[(3S)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide
CID 98749568
N-(4-ethoxyphenyl)-3-[(3R)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide
CID 95102864
N-(3-methylphenyl)-3-[(3R)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide
CID 95102785
N-(3-methoxyphenyl)-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide
CID 53174306
3-[(3S)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-N-propan-2-ylpropanamide
CID 129369239
3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-N-[2-(dimethylamino)ethyl]propanamide
CID 53174502
3-[(3R)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one
CID 95102936

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-[(3S)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide?
The IUPAC name of N-butyl-3-[(3S)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide (CID 95102904) is N-butyl-3-[(3S)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide.
What is the SMILES notation for N-butyl-3-[(3S)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide?
The canonical SMILES for N-butyl-3-[(3S)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide is CCCCNC(=O)CC[C@@H]1CCCN(c2cc(NCCC)ncn2)C1.
What is the InChIKey of N-butyl-3-[(3S)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide?
The InChIKey is OFYCXDMLLKWVOW-INIZCTEOSA-N. The full InChI is InChI=1S/C19H33N5O/c1-3-5-11-21-19(25)9-8-16-7-6-12-24(14-16)18-13-17(20-10-4-2)22-15-23-18/h13,15-16H,3-12,14H2,1-2H3,(H,21,25)(H,20,22,23)/t16-/m0/s1.
What are the key properties of N-butyl-3-[(3S)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide?
N-butyl-3-[(3S)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide has a molecular weight of 347.51 g/mol, XLogP of 3.21, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-[(3S)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 95102904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).