6-carbamimidoyl-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide

C15H16FN5O2 — CID 141231946

IUPAC6-carbamimidoyl-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide
SMILES[H]/N=C(\N)c1cc(C(=O)NCc2ccc(F)c(OC)c2)nc(C)n1
InChIInChI=1S/C15H16FN5O2/c1-8-20-11(14(17)18)6-12(21-8)15(22)19-7-9-3-4-10(16)13(5-9)23-2/h3-6H,7H2,1-2H3,(H3,17,18)(H,19,22)
InChIKeyVRJSZGQSQPIWOA-UHFFFAOYSA-N
MW317.32 g/mol
LogP1.15
Rot. Bonds5

About 6-carbamimidoyl-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide

6-carbamimidoyl-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide (PubChem CID 141231946) has the molecular formula C15H16FN5O2 and a molecular weight of 317.32 g/mol. Its IUPAC name is 6-carbamimidoyl-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-carbamimidoyl-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide
PubChem CID141231946
Molecular FormulaC15H16FN5O2
Molecular Weight317.32 g/mol
Exact Mass317.13
IUPAC Name6-carbamimidoyl-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide
SMILES[H]/N=C(\N)c1cc(C(=O)NCc2ccc(F)c(OC)c2)nc(C)n1
InChIInChI=1S/C15H16FN5O2/c1-8-20-11(14(17)18)6-12(21-8)15(22)19-7-9-3-4-10(16)13(5-9)23-2/h3-6H,7H2,1-2H3,(H3,17,18)(H,19,22)
InChIKeyVRJSZGQSQPIWOA-UHFFFAOYSA-N
XLogP1.15
TPSA113.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 68746957
6-[(Z)-N'-[(3-acetamidocyclopentyl)methyl-aminoamino]carbamimidoyl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 143754057
N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[2-(3-hydroxy-2-methylpropyl)tetrazol-5-yl]-2-methylpyrimidine-4-carboxamide
CID 68774769
N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[(5R)-5-[4-(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide
CID 89184277
N-[(4-fluoro-3-methoxyphenyl)methyl]-6-methyl-4-(1-methyl-1,2,4-triazol-3-yl)pyridine-2-carboxamide
CID 143754100
N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methyl-6-(5-pyrimidin-5-yl-4,5-dihydro-1,2-oxazol-3-yl)pyrimidine-4-carboxamide
CID 71465738
N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide
CID 109361212
4-amino-5-cyano-6-ethoxy-N-[(4-fluoro-3-methoxyphenyl)methyl]pyridine-2-carboxamide
CID 66920814
6-[1-(1,4-dioxan-2-ylmethyl)triazol-4-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 70268887
6-(cyclohexylamino)-N-[(3,4-dimethoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 109363819
N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methyl-6-(5-piperidin-4-yl-4,5-dihydro-1,2-oxazol-3-yl)pyrimidine-4-carboxamide;hydrochloride
CID 71466164
6-[2-[[(2S)-1,4-dioxan-2-yl]methyl]tetrazol-5-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 25183764

Frequently Asked Questions

What is the IUPAC name of 6-carbamimidoyl-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide?
The IUPAC name of 6-carbamimidoyl-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide (CID 141231946) is 6-carbamimidoyl-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 6-carbamimidoyl-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide?
The canonical SMILES for 6-carbamimidoyl-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide is [H]/N=C(\N)c1cc(C(=O)NCc2ccc(F)c(OC)c2)nc(C)n1.
What is the InChIKey of 6-carbamimidoyl-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide?
The InChIKey is VRJSZGQSQPIWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN5O2/c1-8-20-11(14(17)18)6-12(21-8)15(22)19-7-9-3-4-10(16)13(5-9)23-2/h3-6H,7H2,1-2H3,(H3,17,18)(H,19,22).
What are the key properties of 6-carbamimidoyl-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide?
6-carbamimidoyl-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide has a molecular weight of 317.32 g/mol, XLogP of 1.15, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-carbamimidoyl-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 141231946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).