6-carbamimidoyl-N-phenyl-4-pyrimidin-2-ylnaphthalene-2-carboxamide

C22H17N5O — CID 70208567

IUPAC6-carbamimidoyl-N-phenyl-4-pyrimidin-2-ylnaphthalene-2-carboxamide
SMILES[H]/N=C(\N)c1ccc2cc(C(=O)Nc3ccccc3)cc(-c3ncccn3)c2c1
InChIInChI=1S/C22H17N5O/c23-20(24)15-8-7-14-11-16(22(28)27-17-5-2-1-3-6-17)13-19(18(14)12-15)21-25-9-4-10-26-21/h1-13H,(H3,23,24)(H,27,28)
InChIKeyPMUABLJRWBECEY-UHFFFAOYSA-N
MW367.41 g/mol
LogP3.83
Rot. Bonds4

About 6-carbamimidoyl-N-phenyl-4-pyrimidin-2-ylnaphthalene-2-carboxamide

6-carbamimidoyl-N-phenyl-4-pyrimidin-2-ylnaphthalene-2-carboxamide (PubChem CID 70208567) has the molecular formula C22H17N5O and a molecular weight of 367.41 g/mol. Its IUPAC name is 6-carbamimidoyl-N-phenyl-4-pyrimidin-2-ylnaphthalene-2-carboxamide.

Molecular Properties

Compound Name6-carbamimidoyl-N-phenyl-4-pyrimidin-2-ylnaphthalene-2-carboxamide
PubChem CID70208567
Molecular FormulaC22H17N5O
Molecular Weight367.41 g/mol
Exact Mass367.14
IUPAC Name6-carbamimidoyl-N-phenyl-4-pyrimidin-2-ylnaphthalene-2-carboxamide
SMILES[H]/N=C(\N)c1ccc2cc(C(=O)Nc3ccccc3)cc(-c3ncccn3)c2c1
InChIInChI=1S/C22H17N5O/c23-20(24)15-8-7-14-11-16(22(28)27-17-5-2-1-3-6-17)13-19(18(14)12-15)21-25-9-4-10-26-21/h1-13H,(H3,23,24)(H,27,28)
InChIKeyPMUABLJRWBECEY-UHFFFAOYSA-N
XLogP3.83
TPSA104.75 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 6-carbamimidoyl-N-phenyl-4-pyrimidin-2-ylnaphthalene-2-carboxamide?
The IUPAC name of 6-carbamimidoyl-N-phenyl-4-pyrimidin-2-ylnaphthalene-2-carboxamide (CID 70208567) is 6-carbamimidoyl-N-phenyl-4-pyrimidin-2-ylnaphthalene-2-carboxamide.
What is the SMILES notation for 6-carbamimidoyl-N-phenyl-4-pyrimidin-2-ylnaphthalene-2-carboxamide?
The canonical SMILES for 6-carbamimidoyl-N-phenyl-4-pyrimidin-2-ylnaphthalene-2-carboxamide is [H]/N=C(\N)c1ccc2cc(C(=O)Nc3ccccc3)cc(-c3ncccn3)c2c1.
What is the InChIKey of 6-carbamimidoyl-N-phenyl-4-pyrimidin-2-ylnaphthalene-2-carboxamide?
The InChIKey is PMUABLJRWBECEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O/c23-20(24)15-8-7-14-11-16(22(28)27-17-5-2-1-3-6-17)13-19(18(14)12-15)21-25-9-4-10-26-21/h1-13H,(H3,23,24)(H,27,28).
What are the key properties of 6-carbamimidoyl-N-phenyl-4-pyrimidin-2-ylnaphthalene-2-carboxamide?
6-carbamimidoyl-N-phenyl-4-pyrimidin-2-ylnaphthalene-2-carboxamide has a molecular weight of 367.41 g/mol, XLogP of 3.83, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-carbamimidoyl-N-phenyl-4-pyrimidin-2-ylnaphthalene-2-carboxamide is sourced from PubChem (CID 70208567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).