4-(2-chloro-4-methylphenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-N-[4-[(E)-hydrazinylidenemethyl]-2-pyridinyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide

C26H22ClFN8O2 — CID 166811616

IUPAC4-(2-chloro-4-methylphenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-N-[4-[(E)-hydrazinylidenemethyl]-2-pyridinyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2cc(/C=N/N)ccn2)C(c2ccc(C)cc2Cl)N=C(Nc2nc3ccc(F)cc3o2)N1
InChIInChI=1S/C26H22ClFN8O2/c1-13-3-5-17(18(27)9-13)23-22(24(37)34-21-10-15(12-31-29)7-8-30-21)14(2)32-25(35-23)36-26-33-19-6-4-16(28)11-20(19)38-26/h3-12,23H,29H2,1-2H3,(H,30,34,37)(H2,32,33,35,36)/b31-12+
InChIKeyCGRKDKWJKAQDPK-KLPHOBTLSA-N
MW532.97 g/mol
LogP4.64
Rot. Bonds5

About 4-(2-chloro-4-methylphenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-N-[4-[(E)-hydrazinylidenemethyl]-2-pyridinyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide

4-(2-chloro-4-methylphenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-N-[4-[(E)-hydrazinylidenemethyl]-2-pyridinyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide (PubChem CID 166811616) has the molecular formula C26H22ClFN8O2 and a molecular weight of 532.97 g/mol. Its IUPAC name is 4-(2-chloro-4-methylphenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-N-[4-[(E)-hydrazinylidenemethyl]-2-pyridinyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(2-chloro-4-methylphenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-N-[4-[(E)-hydrazinylidenemethyl]-2-pyridinyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide
PubChem CID166811616
Molecular FormulaC26H22ClFN8O2
Molecular Weight532.97 g/mol
Exact Mass532.15
IUPAC Name4-(2-chloro-4-methylphenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-N-[4-[(E)-hydrazinylidenemethyl]-2-pyridinyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2cc(/C=N/N)ccn2)C(c2ccc(C)cc2Cl)N=C(Nc2nc3ccc(F)cc3o2)N1
InChIInChI=1S/C26H22ClFN8O2/c1-13-3-5-17(18(27)9-13)23-22(24(37)34-21-10-15(12-31-29)7-8-30-21)14(2)32-25(35-23)36-26-33-19-6-4-16(28)11-20(19)38-26/h3-12,23H,29H2,1-2H3,(H,30,34,37)(H2,32,33,35,36)/b31-12+
InChIKeyCGRKDKWJKAQDPK-KLPHOBTLSA-N
XLogP4.64
TPSA142.82 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.97
LogP ≤ 54.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-methylphenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-N-[4-[(E)-hydrazinylidenemethyl]-2-pyridinyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide?
The IUPAC name of 4-(2-chloro-4-methylphenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-N-[4-[(E)-hydrazinylidenemethyl]-2-pyridinyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide (CID 166811616) is 4-(2-chloro-4-methylphenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-N-[4-[(E)-hydrazinylidenemethyl]-2-pyridinyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide.
What is the SMILES notation for 4-(2-chloro-4-methylphenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-N-[4-[(E)-hydrazinylidenemethyl]-2-pyridinyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide?
The canonical SMILES for 4-(2-chloro-4-methylphenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-N-[4-[(E)-hydrazinylidenemethyl]-2-pyridinyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide is CC1=C(C(=O)Nc2cc(/C=N/N)ccn2)C(c2ccc(C)cc2Cl)N=C(Nc2nc3ccc(F)cc3o2)N1.
What is the InChIKey of 4-(2-chloro-4-methylphenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-N-[4-[(E)-hydrazinylidenemethyl]-2-pyridinyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide?
The InChIKey is CGRKDKWJKAQDPK-KLPHOBTLSA-N. The full InChI is InChI=1S/C26H22ClFN8O2/c1-13-3-5-17(18(27)9-13)23-22(24(37)34-21-10-15(12-31-29)7-8-30-21)14(2)32-25(35-23)36-26-33-19-6-4-16(28)11-20(19)38-26/h3-12,23H,29H2,1-2H3,(H,30,34,37)(H2,32,33,35,36)/b31-12+.
What are the key properties of 4-(2-chloro-4-methylphenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-N-[4-[(E)-hydrazinylidenemethyl]-2-pyridinyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide?
4-(2-chloro-4-methylphenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-N-[4-[(E)-hydrazinylidenemethyl]-2-pyridinyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide has a molecular weight of 532.97 g/mol, XLogP of 4.64, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-methylphenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-N-[4-[(E)-hydrazinylidenemethyl]-2-pyridinyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 166811616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).