N-[(4-fluoro-3-methylphenyl)methyl]-6-[N'-[[4-(2H-tetrazol-5-yl)phenyl]methyl]carbamimidoyl]pyrimidine-4-carboxamide

C22H20FN9O — CID 25006376

IUPACN-[(4-fluoro-3-methylphenyl)methyl]-6-[N'-[[4-(2H-tetrazol-5-yl)phenyl]methyl]carbamimidoyl]pyrimidine-4-carboxamide
SMILESCc1cc(CNC(=O)c2cc(/C(N)=N/Cc3ccc(-c4nn[nH]n4)cc3)ncn2)ccc1F
InChIInChI=1S/C22H20FN9O/c1-13-8-15(4-7-17(13)23)11-26-22(33)19-9-18(27-12-28-19)20(24)25-10-14-2-5-16(6-3-14)21-29-31-32-30-21/h2-9,12H,10-11H2,1H3,(H2,24,25)(H,26,33)(H,29,30,31,32)
InChIKeyVVYDJTVVTRHOHB-UHFFFAOYSA-N
MW445.46 g/mol
LogP1.94
Rot. Bonds7

About N-[(4-fluoro-3-methylphenyl)methyl]-6-[N'-[[4-(2H-tetrazol-5-yl)phenyl]methyl]carbamimidoyl]pyrimidine-4-carboxamide

N-[(4-fluoro-3-methylphenyl)methyl]-6-[N'-[[4-(2H-tetrazol-5-yl)phenyl]methyl]carbamimidoyl]pyrimidine-4-carboxamide (PubChem CID 25006376) has the molecular formula C22H20FN9O and a molecular weight of 445.46 g/mol. Its IUPAC name is N-[(4-fluoro-3-methylphenyl)methyl]-6-[N'-[[4-(2H-tetrazol-5-yl)phenyl]methyl]carbamimidoyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(4-fluoro-3-methylphenyl)methyl]-6-[N'-[[4-(2H-tetrazol-5-yl)phenyl]methyl]carbamimidoyl]pyrimidine-4-carboxamide
PubChem CID25006376
Molecular FormulaC22H20FN9O
Molecular Weight445.46 g/mol
Exact Mass445.18
IUPAC NameN-[(4-fluoro-3-methylphenyl)methyl]-6-[N'-[[4-(2H-tetrazol-5-yl)phenyl]methyl]carbamimidoyl]pyrimidine-4-carboxamide
SMILESCc1cc(CNC(=O)c2cc(/C(N)=N/Cc3ccc(-c4nn[nH]n4)cc3)ncn2)ccc1F
InChIInChI=1S/C22H20FN9O/c1-13-8-15(4-7-17(13)23)11-26-22(33)19-9-18(27-12-28-19)20(24)25-10-14-2-5-16(6-3-14)21-29-31-32-30-21/h2-9,12H,10-11H2,1H3,(H2,24,25)(H,26,33)(H,29,30,31,32)
InChIKeyVVYDJTVVTRHOHB-UHFFFAOYSA-N
XLogP1.94
TPSA147.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.46
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluoro-3-methylphenyl)methyl]-6-[N'-[[4-(2H-tetrazol-5-yl)phenyl]methyl]carbamimidoyl]pyrimidine-4-carboxamide?
The IUPAC name of N-[(4-fluoro-3-methylphenyl)methyl]-6-[N'-[[4-(2H-tetrazol-5-yl)phenyl]methyl]carbamimidoyl]pyrimidine-4-carboxamide (CID 25006376) is N-[(4-fluoro-3-methylphenyl)methyl]-6-[N'-[[4-(2H-tetrazol-5-yl)phenyl]methyl]carbamimidoyl]pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(4-fluoro-3-methylphenyl)methyl]-6-[N'-[[4-(2H-tetrazol-5-yl)phenyl]methyl]carbamimidoyl]pyrimidine-4-carboxamide?
The canonical SMILES for N-[(4-fluoro-3-methylphenyl)methyl]-6-[N'-[[4-(2H-tetrazol-5-yl)phenyl]methyl]carbamimidoyl]pyrimidine-4-carboxamide is Cc1cc(CNC(=O)c2cc(/C(N)=N/Cc3ccc(-c4nn[nH]n4)cc3)ncn2)ccc1F.
What is the InChIKey of N-[(4-fluoro-3-methylphenyl)methyl]-6-[N'-[[4-(2H-tetrazol-5-yl)phenyl]methyl]carbamimidoyl]pyrimidine-4-carboxamide?
The InChIKey is VVYDJTVVTRHOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN9O/c1-13-8-15(4-7-17(13)23)11-26-22(33)19-9-18(27-12-28-19)20(24)25-10-14-2-5-16(6-3-14)21-29-31-32-30-21/h2-9,12H,10-11H2,1H3,(H2,24,25)(H,26,33)(H,29,30,31,32).
What are the key properties of N-[(4-fluoro-3-methylphenyl)methyl]-6-[N'-[[4-(2H-tetrazol-5-yl)phenyl]methyl]carbamimidoyl]pyrimidine-4-carboxamide?
N-[(4-fluoro-3-methylphenyl)methyl]-6-[N'-[[4-(2H-tetrazol-5-yl)phenyl]methyl]carbamimidoyl]pyrimidine-4-carboxamide has a molecular weight of 445.46 g/mol, XLogP of 1.94, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluoro-3-methylphenyl)methyl]-6-[N'-[[4-(2H-tetrazol-5-yl)phenyl]methyl]carbamimidoyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 25006376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).