4-[3-aminopropyl(pyridin-3-ylmethyl)amino]-5-chloro-1H-pyrimidin-6-one

C13H16ClN5O — CID 136972455

IUPAC4-[3-aminopropyl(pyridin-3-ylmethyl)amino]-5-chloro-1H-pyrimidin-6-one
SMILESNCCCN(Cc1cccnc1)c1nc[nH]c(=O)c1Cl
InChIInChI=1S/C13H16ClN5O/c14-11-12(17-9-18-13(11)20)19(6-2-4-15)8-10-3-1-5-16-7-10/h1,3,5,7,9H,2,4,6,8,15H2,(H,17,18,20)
InChIKeyCUZNLNCDORTKEV-UHFFFAOYSA-N
MW293.76 g/mol
LogP1.17
Rot. Bonds6

About 4-[3-aminopropyl(pyridin-3-ylmethyl)amino]-5-chloro-1H-pyrimidin-6-one

4-[3-aminopropyl(pyridin-3-ylmethyl)amino]-5-chloro-1H-pyrimidin-6-one (PubChem CID 136972455) has the molecular formula C13H16ClN5O and a molecular weight of 293.76 g/mol. Its IUPAC name is 4-[3-aminopropyl(pyridin-3-ylmethyl)amino]-5-chloro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[3-aminopropyl(pyridin-3-ylmethyl)amino]-5-chloro-1H-pyrimidin-6-one
PubChem CID136972455
Molecular FormulaC13H16ClN5O
Molecular Weight293.76 g/mol
Exact Mass293.10
IUPAC Name4-[3-aminopropyl(pyridin-3-ylmethyl)amino]-5-chloro-1H-pyrimidin-6-one
SMILESNCCCN(Cc1cccnc1)c1nc[nH]c(=O)c1Cl
InChIInChI=1S/C13H16ClN5O/c14-11-12(17-9-18-13(11)20)19(6-2-4-15)8-10-3-1-5-16-7-10/h1,3,5,7,9H,2,4,6,8,15H2,(H,17,18,20)
InChIKeyCUZNLNCDORTKEV-UHFFFAOYSA-N
XLogP1.17
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.76
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-4-(pyridin-3-ylmethylamino)-1H-pyrimidin-6-one
CID 136973831
N'-methyl-N'-(pyridin-3-ylmethyl)butane-1,4-diamine
CID 43563175
4-[benzyl(methyl)amino]-5-chloro-1H-pyrimidin-6-one
CID 136970695
4-[3-aminopropyl(benzyl)amino]-5-chloro-1H-pyridazin-6-one
CID 107368526
N'-(6-propan-2-ylpyrimidin-4-yl)-N'-(pyridin-3-ylmethyl)propane-1,3-diamine
CID 61240350
N'-(3-ethyl-1,2,4-thiadiazol-5-yl)-N'-(pyridin-3-ylmethyl)propane-1,3-diamine
CID 65270798
N'-benzyl-N'-(3-fluoro-2-pyridinyl)propane-1,3-diamine
CID 107368121
1-(3-aminopropyl)-3,3-diethyl-1-(pyridin-3-ylmethyl)urea
CID 79153559
N'-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-N'-(pyridin-3-ylmethyl)propane-1,3-diamine
CID 65270849
N'-benzyl-N'-(5-chloro-3-fluoro-2-pyridinyl)propane-1,3-diamine
CID 107368165
N-(3-aminopropyl)-2,2-dimethyl-N-(pyridin-3-ylmethyl)cyclopropane-1-carboxamide
CID 107000128
N-(3-aminopropyl)-N-(pyridin-3-ylmethyl)pyrrolidine-1-carboxamide
CID 79160812

Frequently Asked Questions

What is the IUPAC name of 4-[3-aminopropyl(pyridin-3-ylmethyl)amino]-5-chloro-1H-pyrimidin-6-one?
The IUPAC name of 4-[3-aminopropyl(pyridin-3-ylmethyl)amino]-5-chloro-1H-pyrimidin-6-one (CID 136972455) is 4-[3-aminopropyl(pyridin-3-ylmethyl)amino]-5-chloro-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[3-aminopropyl(pyridin-3-ylmethyl)amino]-5-chloro-1H-pyrimidin-6-one?
The canonical SMILES for 4-[3-aminopropyl(pyridin-3-ylmethyl)amino]-5-chloro-1H-pyrimidin-6-one is NCCCN(Cc1cccnc1)c1nc[nH]c(=O)c1Cl.
What is the InChIKey of 4-[3-aminopropyl(pyridin-3-ylmethyl)amino]-5-chloro-1H-pyrimidin-6-one?
The InChIKey is CUZNLNCDORTKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN5O/c14-11-12(17-9-18-13(11)20)19(6-2-4-15)8-10-3-1-5-16-7-10/h1,3,5,7,9H,2,4,6,8,15H2,(H,17,18,20).
What are the key properties of 4-[3-aminopropyl(pyridin-3-ylmethyl)amino]-5-chloro-1H-pyrimidin-6-one?
4-[3-aminopropyl(pyridin-3-ylmethyl)amino]-5-chloro-1H-pyrimidin-6-one has a molecular weight of 293.76 g/mol, XLogP of 1.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-aminopropyl(pyridin-3-ylmethyl)amino]-5-chloro-1H-pyrimidin-6-one is sourced from PubChem (CID 136972455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).