4-[(1-amino-3-phenylpropan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one

C13H15IN4O — CID 137008406

IUPAC4-[(1-amino-3-phenylpropan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESNCC(Cc1ccccc1)Nc1nc[nH]c(=O)c1I
InChIInChI=1S/C13H15IN4O/c14-11-12(16-8-17-13(11)19)18-10(7-15)6-9-4-2-1-3-5-9/h1-5,8,10H,6-7,15H2,(H2,16,17,18,19)
InChIKeyXTYCEQYDVGCPMU-UHFFFAOYSA-N
MW370.19 g/mol
LogP1.36
Rot. Bonds5

About 4-[(1-amino-3-phenylpropan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one

4-[(1-amino-3-phenylpropan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 137008406) has the molecular formula C13H15IN4O and a molecular weight of 370.19 g/mol. Its IUPAC name is 4-[(1-amino-3-phenylpropan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(1-amino-3-phenylpropan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one
PubChem CID137008406
Molecular FormulaC13H15IN4O
Molecular Weight370.19 g/mol
Exact Mass370.03
IUPAC Name4-[(1-amino-3-phenylpropan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESNCC(Cc1ccccc1)Nc1nc[nH]c(=O)c1I
InChIInChI=1S/C13H15IN4O/c14-11-12(16-8-17-13(11)19)18-10(7-15)6-9-4-2-1-3-5-9/h1-5,8,10H,6-7,15H2,(H2,16,17,18,19)
InChIKeyXTYCEQYDVGCPMU-UHFFFAOYSA-N
XLogP1.36
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.19
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(1-hydroxy-3-phenylpropan-2-yl)amino]-5-methoxy-1H-pyrimidin-6-one
CID 136975643
4-(1-chlorobutan-2-ylamino)-5-iodo-1H-pyrimidin-6-one
CID 136971853
4-[(2-hydroxy-2-phenylethyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136956079
5-iodo-4-(1-pyridin-2-ylethylamino)-1H-pyrimidin-6-one
CID 136973979
4-(1-cyclopropylbutan-2-ylamino)-5-iodo-1H-pyrimidin-6-one
CID 136956690
4-[1-(4-ethylphenyl)ethylamino]-5-iodo-1H-pyrimidin-6-one
CID 136974375
4-[3-[benzyl(methyl)amino]propylamino]-5-iodo-1H-pyrimidin-6-one
CID 136973680
2-N-(3,5-difluoro-2-pyridinyl)-3-phenylpropane-1,2-diamine
CID 112676639
3-[(1-amino-3-phenylpropan-2-yl)amino]-1-cyclopropylpyrazin-2-one
CID 63759970
4-[3-(chloromethyl)anilino]-5-iodo-1H-pyrimidin-6-one
CID 136971867
5-iodo-4-(1-methylsulfinylpropan-2-ylamino)-1H-pyrimidin-6-one
CID 136957156
4-[2-(4-aminophenyl)ethylamino]-5-iodo-1H-pyrimidin-6-one
CID 136989314

Frequently Asked Questions

What is the IUPAC name of 4-[(1-amino-3-phenylpropan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[(1-amino-3-phenylpropan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one (CID 137008406) is 4-[(1-amino-3-phenylpropan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(1-amino-3-phenylpropan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(1-amino-3-phenylpropan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one is NCC(Cc1ccccc1)Nc1nc[nH]c(=O)c1I.
What is the InChIKey of 4-[(1-amino-3-phenylpropan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is XTYCEQYDVGCPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15IN4O/c14-11-12(16-8-17-13(11)19)18-10(7-15)6-9-4-2-1-3-5-9/h1-5,8,10H,6-7,15H2,(H2,16,17,18,19).
What are the key properties of 4-[(1-amino-3-phenylpropan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one?
4-[(1-amino-3-phenylpropan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 370.19 g/mol, XLogP of 1.36, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-amino-3-phenylpropan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 137008406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).