4-[(5-amino-2-methoxyphenyl)methylamino]-5-iodo-1H-pyrimidin-6-one

C12H13IN4O2 — CID 136979416

IUPAC4-[(5-amino-2-methoxyphenyl)methylamino]-5-iodo-1H-pyrimidin-6-one
SMILESCOc1ccc(N)cc1CNc1nc[nH]c(=O)c1I
InChIInChI=1S/C12H13IN4O2/c1-19-9-3-2-8(14)4-7(9)5-15-11-10(13)12(18)17-6-16-11/h2-4,6H,5,14H2,1H3,(H2,15,16,17,18)
InChIKeyNDJVIIXPWOGPAH-UHFFFAOYSA-N
MW372.17 g/mol
LogP1.58
Rot. Bonds4

About 4-[(5-amino-2-methoxyphenyl)methylamino]-5-iodo-1H-pyrimidin-6-one

4-[(5-amino-2-methoxyphenyl)methylamino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136979416) has the molecular formula C12H13IN4O2 and a molecular weight of 372.17 g/mol. Its IUPAC name is 4-[(5-amino-2-methoxyphenyl)methylamino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(5-amino-2-methoxyphenyl)methylamino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136979416
Molecular FormulaC12H13IN4O2
Molecular Weight372.17 g/mol
Exact Mass372.01
IUPAC Name4-[(5-amino-2-methoxyphenyl)methylamino]-5-iodo-1H-pyrimidin-6-one
SMILESCOc1ccc(N)cc1CNc1nc[nH]c(=O)c1I
InChIInChI=1S/C12H13IN4O2/c1-19-9-3-2-8(14)4-7(9)5-15-11-10(13)12(18)17-6-16-11/h2-4,6H,5,14H2,1H3,(H2,15,16,17,18)
InChIKeyNDJVIIXPWOGPAH-UHFFFAOYSA-N
XLogP1.58
TPSA93.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.17
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-amino-2-methoxyphenyl)methyl]-5-iodopyrimidin-4-amine
CID 66319729
4-[2-(4-aminophenyl)ethylamino]-5-iodo-1H-pyrimidin-6-one
CID 136989314
4-(3-chloro-4-methoxyanilino)-5-iodo-1H-pyrimidin-6-one
CID 136990076
4-[2-(4-aminophenoxy)ethylamino]-5-iodo-1H-pyrimidin-6-one
CID 136977960
4-methoxy-3-(methylaminomethyl)aniline
CID 21415904
5-iodo-4-[(3-methyl-4-pyridinyl)methylamino]-1H-pyrimidin-6-one
CID 137011180
N-[(5-amino-2-methoxyphenyl)methyl]-6-methoxy-5-methylpyrimidin-4-amine
CID 66332143
4-[(3-amino-4-methoxyphenyl)methylamino]-5-bromo-1H-pyrimidin-6-one
CID 136979406
N-[(5-amino-2-methoxyphenyl)methyl]pyridin-2-amine
CID 61014430
N-[(5-amino-2-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-amine
CID 65275654
5-amino-4-[2-(2-methoxyphenyl)ethylamino]-1H-pyrimidin-6-one
CID 136887855
4-[(5-amino-1H-pyrazol-4-yl)methylamino]-5-methoxy-1H-pyrimidin-6-one
CID 136978664

Frequently Asked Questions

What is the IUPAC name of 4-[(5-amino-2-methoxyphenyl)methylamino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[(5-amino-2-methoxyphenyl)methylamino]-5-iodo-1H-pyrimidin-6-one (CID 136979416) is 4-[(5-amino-2-methoxyphenyl)methylamino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(5-amino-2-methoxyphenyl)methylamino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(5-amino-2-methoxyphenyl)methylamino]-5-iodo-1H-pyrimidin-6-one is COc1ccc(N)cc1CNc1nc[nH]c(=O)c1I.
What is the InChIKey of 4-[(5-amino-2-methoxyphenyl)methylamino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is NDJVIIXPWOGPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13IN4O2/c1-19-9-3-2-8(14)4-7(9)5-15-11-10(13)12(18)17-6-16-11/h2-4,6H,5,14H2,1H3,(H2,15,16,17,18).
What are the key properties of 4-[(5-amino-2-methoxyphenyl)methylamino]-5-iodo-1H-pyrimidin-6-one?
4-[(5-amino-2-methoxyphenyl)methylamino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 372.17 g/mol, XLogP of 1.58, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-amino-2-methoxyphenyl)methylamino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136979416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).