4-[(4-aminophenyl)methyl-propylamino]-5-iodo-1H-pyrimidin-6-one

C14H17IN4O — CID 136979283

IUPAC4-[(4-aminophenyl)methyl-propylamino]-5-iodo-1H-pyrimidin-6-one
SMILESCCCN(Cc1ccc(N)cc1)c1nc[nH]c(=O)c1I
InChIInChI=1S/C14H17IN4O/c1-2-7-19(8-10-3-5-11(16)6-4-10)13-12(15)14(20)18-9-17-13/h3-6,9H,2,7-8,16H2,1H3,(H,17,18,20)
InChIKeyWRAQISQLZNEXBO-UHFFFAOYSA-N
MW384.22 g/mol
LogP2.37
Rot. Bonds5

About 4-[(4-aminophenyl)methyl-propylamino]-5-iodo-1H-pyrimidin-6-one

4-[(4-aminophenyl)methyl-propylamino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136979283) has the molecular formula C14H17IN4O and a molecular weight of 384.22 g/mol. Its IUPAC name is 4-[(4-aminophenyl)methyl-propylamino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(4-aminophenyl)methyl-propylamino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136979283
Molecular FormulaC14H17IN4O
Molecular Weight384.22 g/mol
Exact Mass384.04
IUPAC Name4-[(4-aminophenyl)methyl-propylamino]-5-iodo-1H-pyrimidin-6-one
SMILESCCCN(Cc1ccc(N)cc1)c1nc[nH]c(=O)c1I
InChIInChI=1S/C14H17IN4O/c1-2-7-19(8-10-3-5-11(16)6-4-10)13-12(15)14(20)18-9-17-13/h3-6,9H,2,7-8,16H2,1H3,(H,17,18,20)
InChIKeyWRAQISQLZNEXBO-UHFFFAOYSA-N
XLogP2.37
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.22
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-[benzyl(ethyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136970724
4-[2-bromoethyl(butyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136971985
5-amino-4-[ethyl(propyl)amino]-1H-pyrimidin-6-one
CID 137009081
4-[bis(2-ethoxyethyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136958061
4-[butyl(methyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136993915
5-iodo-4-[methyl(pyridin-4-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136993976
5-iodo-4-[(4-methoxyphenyl)methyl-methylamino]-1H-pyrimidin-6-one
CID 136970981
4-[(2-aminophenyl)methyl-propylamino]-5-bromo-1H-pyrimidin-6-one
CID 136979290
4-N-[(4-iodophenyl)methyl]-4-N-propylbenzene-1,4-diamine
CID 65477008
4-[(3-amino-2,2-dimethylpropyl)-ethylamino]-5-iodo-1H-pyrimidin-6-one
CID 136978684
4-[(3-amino-2-methylpropyl)-ethylamino]-5-iodo-1H-pyrimidin-6-one
CID 136972771
4-(N-ethylanilino)-5-iodo-1H-pyrimidin-6-one
CID 136970661

Frequently Asked Questions

What is the IUPAC name of 4-[(4-aminophenyl)methyl-propylamino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[(4-aminophenyl)methyl-propylamino]-5-iodo-1H-pyrimidin-6-one (CID 136979283) is 4-[(4-aminophenyl)methyl-propylamino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(4-aminophenyl)methyl-propylamino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(4-aminophenyl)methyl-propylamino]-5-iodo-1H-pyrimidin-6-one is CCCN(Cc1ccc(N)cc1)c1nc[nH]c(=O)c1I.
What is the InChIKey of 4-[(4-aminophenyl)methyl-propylamino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is WRAQISQLZNEXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17IN4O/c1-2-7-19(8-10-3-5-11(16)6-4-10)13-12(15)14(20)18-9-17-13/h3-6,9H,2,7-8,16H2,1H3,(H,17,18,20).
What are the key properties of 4-[(4-aminophenyl)methyl-propylamino]-5-iodo-1H-pyrimidin-6-one?
4-[(4-aminophenyl)methyl-propylamino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 384.22 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-aminophenyl)methyl-propylamino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136979283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).