N-[(4-amino-2-fluoro-5-iodophenyl)methyl]-4-methylpyrimidine-5-carboxamide

C13H12FIN4O — CID 156814234

IUPACN-[(4-amino-2-fluoro-5-iodophenyl)methyl]-4-methylpyrimidine-5-carboxamide
SMILESCc1ncncc1C(=O)NCc1cc(I)c(N)cc1F
InChIInChI=1S/C13H12FIN4O/c1-7-9(5-17-6-19-7)13(20)18-4-8-2-11(15)12(16)3-10(8)14/h2-3,5-6H,4,16H2,1H3,(H,18,20)
InChIKeyGIZYPZHMNVICSH-UHFFFAOYSA-N
MW386.17 g/mol
LogP2.04
Rot. Bonds3

About N-[(4-amino-2-fluoro-5-iodophenyl)methyl]-4-methylpyrimidine-5-carboxamide

N-[(4-amino-2-fluoro-5-iodophenyl)methyl]-4-methylpyrimidine-5-carboxamide (PubChem CID 156814234) has the molecular formula C13H12FIN4O and a molecular weight of 386.17 g/mol. Its IUPAC name is N-[(4-amino-2-fluoro-5-iodophenyl)methyl]-4-methylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(4-amino-2-fluoro-5-iodophenyl)methyl]-4-methylpyrimidine-5-carboxamide
PubChem CID156814234
Molecular FormulaC13H12FIN4O
Molecular Weight386.17 g/mol
Exact Mass386.00
IUPAC NameN-[(4-amino-2-fluoro-5-iodophenyl)methyl]-4-methylpyrimidine-5-carboxamide
SMILESCc1ncncc1C(=O)NCc1cc(I)c(N)cc1F
InChIInChI=1S/C13H12FIN4O/c1-7-9(5-17-6-19-7)13(20)18-4-8-2-11(15)12(16)3-10(8)14/h2-3,5-6H,4,16H2,1H3,(H,18,20)
InChIKeyGIZYPZHMNVICSH-UHFFFAOYSA-N
XLogP2.04
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.17
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2,3-difluoro-4-methoxyphenyl)methyl]-4-methylpyrimidine-5-carboxamide
CID 74244249
N-[2-(2-fluorophenyl)ethyl]-4-methylpyrimidine-5-carboxamide
CID 110852457
N-(cyanomethyl)-4-methylpyrimidine-5-carboxamide
CID 130662590
4-methyl-N-prop-2-ynylpyrimidine-5-carboxamide
CID 130718969
4-methyl-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide
CID 110852055
4-amino-N-[(2,4-difluorophenyl)methyl]-6-methylpyridine-3-carboxamide
CID 81239765
N-[2-(ethylamino)ethyl]-4-methylpyrimidine-5-carboxamide;hydrochloride
CID 119507049
N-cyclopropyl-4-methylpyrimidine-5-carboxamide
CID 110848001
2-amino-4-fluoro-N-[(3-methyl-4-pyridinyl)methyl]benzamide
CID 114698170
2-amino-N-[(2,5-difluorophenyl)methyl]-4,5-difluorobenzamide
CID 63794966
2-[2-[(4-methylpyrimidine-5-carbonyl)amino]ethylsulfanyl]acetic acid
CID 120526403
4-methyl-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]pyrimidine-5-carboxamide
CID 46971543

Frequently Asked Questions

What is the IUPAC name of N-[(4-amino-2-fluoro-5-iodophenyl)methyl]-4-methylpyrimidine-5-carboxamide?
The IUPAC name of N-[(4-amino-2-fluoro-5-iodophenyl)methyl]-4-methylpyrimidine-5-carboxamide (CID 156814234) is N-[(4-amino-2-fluoro-5-iodophenyl)methyl]-4-methylpyrimidine-5-carboxamide.
What is the SMILES notation for N-[(4-amino-2-fluoro-5-iodophenyl)methyl]-4-methylpyrimidine-5-carboxamide?
The canonical SMILES for N-[(4-amino-2-fluoro-5-iodophenyl)methyl]-4-methylpyrimidine-5-carboxamide is Cc1ncncc1C(=O)NCc1cc(I)c(N)cc1F.
What is the InChIKey of N-[(4-amino-2-fluoro-5-iodophenyl)methyl]-4-methylpyrimidine-5-carboxamide?
The InChIKey is GIZYPZHMNVICSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FIN4O/c1-7-9(5-17-6-19-7)13(20)18-4-8-2-11(15)12(16)3-10(8)14/h2-3,5-6H,4,16H2,1H3,(H,18,20).
What are the key properties of N-[(4-amino-2-fluoro-5-iodophenyl)methyl]-4-methylpyrimidine-5-carboxamide?
N-[(4-amino-2-fluoro-5-iodophenyl)methyl]-4-methylpyrimidine-5-carboxamide has a molecular weight of 386.17 g/mol, XLogP of 2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-amino-2-fluoro-5-iodophenyl)methyl]-4-methylpyrimidine-5-carboxamide is sourced from PubChem (CID 156814234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).