N-benzyl-4-(2-fluorophenyl)-2-(4-methylanilino)-N-propan-2-ylpyrimidine-5-carboxamide;molecular hydrogen

C28H29FN4O — CID 161406677

IUPACN-benzyl-4-(2-fluorophenyl)-2-(4-methylanilino)-N-propan-2-ylpyrimidine-5-carboxamide;molecular hydrogen
SMILESCc1ccc(Nc2ncc(C(=O)N(Cc3ccccc3)C(C)C)c(-c3ccccc3F)n2)cc1.[H][H]
InChIInChI=1S/C28H27FN4O.H2/c1-19(2)33(18-21-9-5-4-6-10-21)27(34)24-17-30-28(31-22-15-13-20(3)14-16-22)32-26(24)23-11-7-8-12-25(23)29;/h4-17,19H,18H2,1-3H3,(H,30,31,32);1H
InChIKeyVUXWJTNMFHYPQC-UHFFFAOYSA-N
MW456.57 g/mol
LogP6.63
Rot. Bonds7

About N-benzyl-4-(2-fluorophenyl)-2-(4-methylanilino)-N-propan-2-ylpyrimidine-5-carboxamide;molecular hydrogen

N-benzyl-4-(2-fluorophenyl)-2-(4-methylanilino)-N-propan-2-ylpyrimidine-5-carboxamide;molecular hydrogen (PubChem CID 161406677) has the molecular formula C28H29FN4O and a molecular weight of 456.57 g/mol. Its IUPAC name is N-benzyl-4-(2-fluorophenyl)-2-(4-methylanilino)-N-propan-2-ylpyrimidine-5-carboxamide;molecular hydrogen.

Molecular Properties

Compound NameN-benzyl-4-(2-fluorophenyl)-2-(4-methylanilino)-N-propan-2-ylpyrimidine-5-carboxamide;molecular hydrogen
PubChem CID161406677
Molecular FormulaC28H29FN4O
Molecular Weight456.57 g/mol
Exact Mass456.23
IUPAC NameN-benzyl-4-(2-fluorophenyl)-2-(4-methylanilino)-N-propan-2-ylpyrimidine-5-carboxamide;molecular hydrogen
SMILESCc1ccc(Nc2ncc(C(=O)N(Cc3ccccc3)C(C)C)c(-c3ccccc3F)n2)cc1.[H][H]
InChIInChI=1S/C28H27FN4O.H2/c1-19(2)33(18-21-9-5-4-6-10-21)27(34)24-17-30-28(31-22-15-13-20(3)14-16-22)32-26(24)23-11-7-8-12-25(23)29;/h4-17,19H,18H2,1-3H3,(H,30,31,32);1H
InChIKeyVUXWJTNMFHYPQC-UHFFFAOYSA-N
XLogP6.63
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.57
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(2-fluorophenyl)-2-(4-methylanilino)-N-propan-2-ylpyrimidine-5-carboxamide;molecular hydrogen?
The IUPAC name of N-benzyl-4-(2-fluorophenyl)-2-(4-methylanilino)-N-propan-2-ylpyrimidine-5-carboxamide;molecular hydrogen (CID 161406677) is N-benzyl-4-(2-fluorophenyl)-2-(4-methylanilino)-N-propan-2-ylpyrimidine-5-carboxamide;molecular hydrogen.
What is the SMILES notation for N-benzyl-4-(2-fluorophenyl)-2-(4-methylanilino)-N-propan-2-ylpyrimidine-5-carboxamide;molecular hydrogen?
The canonical SMILES for N-benzyl-4-(2-fluorophenyl)-2-(4-methylanilino)-N-propan-2-ylpyrimidine-5-carboxamide;molecular hydrogen is Cc1ccc(Nc2ncc(C(=O)N(Cc3ccccc3)C(C)C)c(-c3ccccc3F)n2)cc1.[H][H].
What is the InChIKey of N-benzyl-4-(2-fluorophenyl)-2-(4-methylanilino)-N-propan-2-ylpyrimidine-5-carboxamide;molecular hydrogen?
The InChIKey is VUXWJTNMFHYPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O.H2/c1-19(2)33(18-21-9-5-4-6-10-21)27(34)24-17-30-28(31-22-15-13-20(3)14-16-22)32-26(24)23-11-7-8-12-25(23)29;/h4-17,19H,18H2,1-3H3,(H,30,31,32);1H.
What are the key properties of N-benzyl-4-(2-fluorophenyl)-2-(4-methylanilino)-N-propan-2-ylpyrimidine-5-carboxamide;molecular hydrogen?
N-benzyl-4-(2-fluorophenyl)-2-(4-methylanilino)-N-propan-2-ylpyrimidine-5-carboxamide;molecular hydrogen has a molecular weight of 456.57 g/mol, XLogP of 6.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(2-fluorophenyl)-2-(4-methylanilino)-N-propan-2-ylpyrimidine-5-carboxamide;molecular hydrogen is sourced from PubChem (CID 161406677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).