N-[N'-(4,6-dimethylpyrimidin-2-yl)-N-phenylcarbamimidoyl]-2-methoxybenzamide

C21H21N5O2 — CID 135452177

IUPACN-[N'-(4,6-dimethylpyrimidin-2-yl)-N-phenylcarbamimidoyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NC(=Nc1nc(C)cc(C)n1)Nc1ccccc1
InChIInChI=1S/C21H21N5O2/c1-14-13-15(2)23-20(22-14)26-21(24-16-9-5-4-6-10-16)25-19(27)17-11-7-8-12-18(17)28-3/h4-13H,1-3H3,(H2,22,23,24,25,26,27)
InChIKeyXHZHPTPSXNGEOO-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.63
Rot. Bonds4

About N-[N'-(4,6-dimethylpyrimidin-2-yl)-N-phenylcarbamimidoyl]-2-methoxybenzamide

N-[N'-(4,6-dimethylpyrimidin-2-yl)-N-phenylcarbamimidoyl]-2-methoxybenzamide (PubChem CID 135452177) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is N-[N'-(4,6-dimethylpyrimidin-2-yl)-N-phenylcarbamimidoyl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[N'-(4,6-dimethylpyrimidin-2-yl)-N-phenylcarbamimidoyl]-2-methoxybenzamide
PubChem CID135452177
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC NameN-[N'-(4,6-dimethylpyrimidin-2-yl)-N-phenylcarbamimidoyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NC(=Nc1nc(C)cc(C)n1)Nc1ccccc1
InChIInChI=1S/C21H21N5O2/c1-14-13-15(2)23-20(22-14)26-21(24-16-9-5-4-6-10-16)25-19(27)17-11-7-8-12-18(17)28-3/h4-13H,1-3H3,(H2,22,23,24,25,26,27)
InChIKeyXHZHPTPSXNGEOO-UHFFFAOYSA-N
XLogP3.63
TPSA88.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.63
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of N-[N'-(4,6-dimethylpyrimidin-2-yl)-N-phenylcarbamimidoyl]-2-methoxybenzamide?
The IUPAC name of N-[N'-(4,6-dimethylpyrimidin-2-yl)-N-phenylcarbamimidoyl]-2-methoxybenzamide (CID 135452177) is N-[N'-(4,6-dimethylpyrimidin-2-yl)-N-phenylcarbamimidoyl]-2-methoxybenzamide.
What is the SMILES notation for N-[N'-(4,6-dimethylpyrimidin-2-yl)-N-phenylcarbamimidoyl]-2-methoxybenzamide?
The canonical SMILES for N-[N'-(4,6-dimethylpyrimidin-2-yl)-N-phenylcarbamimidoyl]-2-methoxybenzamide is COc1ccccc1C(=O)NC(=Nc1nc(C)cc(C)n1)Nc1ccccc1.
What is the InChIKey of N-[N'-(4,6-dimethylpyrimidin-2-yl)-N-phenylcarbamimidoyl]-2-methoxybenzamide?
The InChIKey is XHZHPTPSXNGEOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2/c1-14-13-15(2)23-20(22-14)26-21(24-16-9-5-4-6-10-16)25-19(27)17-11-7-8-12-18(17)28-3/h4-13H,1-3H3,(H2,22,23,24,25,26,27).
What are the key properties of N-[N'-(4,6-dimethylpyrimidin-2-yl)-N-phenylcarbamimidoyl]-2-methoxybenzamide?
N-[N'-(4,6-dimethylpyrimidin-2-yl)-N-phenylcarbamimidoyl]-2-methoxybenzamide has a molecular weight of 375.43 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-(4,6-dimethylpyrimidin-2-yl)-N-phenylcarbamimidoyl]-2-methoxybenzamide is sourced from PubChem (CID 135452177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).