N-benzyl-4-(2-fluorophenyl)-2-(3-methoxypropylamino)-N-propan-2-ylpyrimidine-5-carboxamide

C25H29FN4O2 — CID 59421142

IUPACN-benzyl-4-(2-fluorophenyl)-2-(3-methoxypropylamino)-N-propan-2-ylpyrimidine-5-carboxamide
SMILESCOCCCNc1ncc(C(=O)N(Cc2ccccc2)C(C)C)c(-c2ccccc2F)n1
InChIInChI=1S/C25H29FN4O2/c1-18(2)30(17-19-10-5-4-6-11-19)24(31)21-16-28-25(27-14-9-15-32-3)29-23(21)20-12-7-8-13-22(20)26/h4-8,10-13,16,18H,9,14-15,17H2,1-3H3,(H,27,28,29)
InChIKeyAYGLCSRYYNTMGD-UHFFFAOYSA-N
MW436.53 g/mol
LogP4.78
Rot. Bonds10

About N-benzyl-4-(2-fluorophenyl)-2-(3-methoxypropylamino)-N-propan-2-ylpyrimidine-5-carboxamide

N-benzyl-4-(2-fluorophenyl)-2-(3-methoxypropylamino)-N-propan-2-ylpyrimidine-5-carboxamide (PubChem CID 59421142) has the molecular formula C25H29FN4O2 and a molecular weight of 436.53 g/mol. Its IUPAC name is N-benzyl-4-(2-fluorophenyl)-2-(3-methoxypropylamino)-N-propan-2-ylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-(2-fluorophenyl)-2-(3-methoxypropylamino)-N-propan-2-ylpyrimidine-5-carboxamide
PubChem CID59421142
Molecular FormulaC25H29FN4O2
Molecular Weight436.53 g/mol
Exact Mass436.23
IUPAC NameN-benzyl-4-(2-fluorophenyl)-2-(3-methoxypropylamino)-N-propan-2-ylpyrimidine-5-carboxamide
SMILESCOCCCNc1ncc(C(=O)N(Cc2ccccc2)C(C)C)c(-c2ccccc2F)n1
InChIInChI=1S/C25H29FN4O2/c1-18(2)30(17-19-10-5-4-6-11-19)24(31)21-16-28-25(27-14-9-15-32-3)29-23(21)20-12-7-8-13-22(20)26/h4-8,10-13,16,18H,9,14-15,17H2,1-3H3,(H,27,28,29)
InChIKeyAYGLCSRYYNTMGD-UHFFFAOYSA-N
XLogP4.78
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(2-fluorophenyl)-2-(3-methoxypropylamino)-N-propan-2-ylpyrimidine-5-carboxamide?
The IUPAC name of N-benzyl-4-(2-fluorophenyl)-2-(3-methoxypropylamino)-N-propan-2-ylpyrimidine-5-carboxamide (CID 59421142) is N-benzyl-4-(2-fluorophenyl)-2-(3-methoxypropylamino)-N-propan-2-ylpyrimidine-5-carboxamide.
What is the SMILES notation for N-benzyl-4-(2-fluorophenyl)-2-(3-methoxypropylamino)-N-propan-2-ylpyrimidine-5-carboxamide?
The canonical SMILES for N-benzyl-4-(2-fluorophenyl)-2-(3-methoxypropylamino)-N-propan-2-ylpyrimidine-5-carboxamide is COCCCNc1ncc(C(=O)N(Cc2ccccc2)C(C)C)c(-c2ccccc2F)n1.
What is the InChIKey of N-benzyl-4-(2-fluorophenyl)-2-(3-methoxypropylamino)-N-propan-2-ylpyrimidine-5-carboxamide?
The InChIKey is AYGLCSRYYNTMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O2/c1-18(2)30(17-19-10-5-4-6-11-19)24(31)21-16-28-25(27-14-9-15-32-3)29-23(21)20-12-7-8-13-22(20)26/h4-8,10-13,16,18H,9,14-15,17H2,1-3H3,(H,27,28,29).
What are the key properties of N-benzyl-4-(2-fluorophenyl)-2-(3-methoxypropylamino)-N-propan-2-ylpyrimidine-5-carboxamide?
N-benzyl-4-(2-fluorophenyl)-2-(3-methoxypropylamino)-N-propan-2-ylpyrimidine-5-carboxamide has a molecular weight of 436.53 g/mol, XLogP of 4.78, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(2-fluorophenyl)-2-(3-methoxypropylamino)-N-propan-2-ylpyrimidine-5-carboxamide is sourced from PubChem (CID 59421142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).