2-amino-5-(3-anilinopropyl)-4-benzyl-1H-pyrimidin-6-one

C20H22N4O — CID 135469427

IUPAC2-amino-5-(3-anilinopropyl)-4-benzyl-1H-pyrimidin-6-one
SMILESNc1nc(Cc2ccccc2)c(CCCNc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C20H22N4O/c21-20-23-18(14-15-8-3-1-4-9-15)17(19(25)24-20)12-7-13-22-16-10-5-2-6-11-16/h1-6,8-11,22H,7,12-14H2,(H3,21,23,24,25)
InChIKeyCGSVYRDMUHHESL-UHFFFAOYSA-N
MW334.42 g/mol
LogP2.99
Rot. Bonds7

About 2-amino-5-(3-anilinopropyl)-4-benzyl-1H-pyrimidin-6-one

2-amino-5-(3-anilinopropyl)-4-benzyl-1H-pyrimidin-6-one (PubChem CID 135469427) has the molecular formula C20H22N4O and a molecular weight of 334.42 g/mol. Its IUPAC name is 2-amino-5-(3-anilinopropyl)-4-benzyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-amino-5-(3-anilinopropyl)-4-benzyl-1H-pyrimidin-6-one
PubChem CID135469427
Molecular FormulaC20H22N4O
Molecular Weight334.42 g/mol
Exact Mass334.18
IUPAC Name2-amino-5-(3-anilinopropyl)-4-benzyl-1H-pyrimidin-6-one
SMILESNc1nc(Cc2ccccc2)c(CCCNc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C20H22N4O/c21-20-23-18(14-15-8-3-1-4-9-15)17(19(25)24-20)12-7-13-22-16-10-5-2-6-11-16/h1-6,8-11,22H,7,12-14H2,(H3,21,23,24,25)
InChIKeyCGSVYRDMUHHESL-UHFFFAOYSA-N
XLogP2.99
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(2-amino-4-benzyl-6-oxo-1H-pyrimidin-5-yl)pentanoic acid
CID 135450708
2-amino-5-benzyl-4-methyl-1H-pyrimidin-6-one
CID 135469356
2-amino-4-benzyl-5-(2-hydroxypropyl)-1H-pyrimidin-6-one
CID 135459458
2-amino-4-methyl-5-[3-[3-(trifluoromethyl)anilino]propyl]-1H-pyrimidin-6-one
CID 135491140
2-amino-5-[3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]propyl]-4-phenyl-1H-pyrimidin-6-one
CID 135509558
bis(N-[4-[4-[2-amino-6-oxo-5-(4-phenylbutyl)-1H-pyrimidin-4-yl]butyl]phenyl]-2-bromoacetamide);sulfuric acid
CID 137190020
N-[4-[2-[2-amino-6-oxo-5-(4-phenylbutyl)-1H-pyrimidin-4-yl]ethyl]phenyl]-2-bromoacetamide;sulfuric acid
CID 135509581
2-amino-6-oxo-4-(4-phenylbutylamino)-1H-pyrimidine-5-carbonitrile
CID 135604870
2-amino-6-oxo-4-(4-phenylbutylamino)-1H-pyrimidine-5-carboxamide
CID 135604867
2-amino-5-[3-[4-[(E)-4-chloro-3-oxobut-1-enyl]anilino]propyl]-4-methyl-1H-pyrimidin-6-one
CID 135527144
2-amino-5-[3-[4-[(Z)-4-chloro-3-oxobut-1-enyl]anilino]propyl]-4-methyl-1H-pyrimidin-6-one
CID 136795124
3-[2-amino-6-oxo-5-(4-phenylbutyl)-1H-pyrimidin-4-yl]prop-2-enoic acid
CID 135532975

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(3-anilinopropyl)-4-benzyl-1H-pyrimidin-6-one?
The IUPAC name of 2-amino-5-(3-anilinopropyl)-4-benzyl-1H-pyrimidin-6-one (CID 135469427) is 2-amino-5-(3-anilinopropyl)-4-benzyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-amino-5-(3-anilinopropyl)-4-benzyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-amino-5-(3-anilinopropyl)-4-benzyl-1H-pyrimidin-6-one is Nc1nc(Cc2ccccc2)c(CCCNc2ccccc2)c(=O)[nH]1.
What is the InChIKey of 2-amino-5-(3-anilinopropyl)-4-benzyl-1H-pyrimidin-6-one?
The InChIKey is CGSVYRDMUHHESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O/c21-20-23-18(14-15-8-3-1-4-9-15)17(19(25)24-20)12-7-13-22-16-10-5-2-6-11-16/h1-6,8-11,22H,7,12-14H2,(H3,21,23,24,25).
What are the key properties of 2-amino-5-(3-anilinopropyl)-4-benzyl-1H-pyrimidin-6-one?
2-amino-5-(3-anilinopropyl)-4-benzyl-1H-pyrimidin-6-one has a molecular weight of 334.42 g/mol, XLogP of 2.99, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(3-anilinopropyl)-4-benzyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135469427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).