4-(2-fluorophenyl)-N-[(3-methoxyphenyl)methyl]-2-(1-phenylethylamino)-N-propan-2-ylpyrimidine-5-carboxamide

C30H31FN4O2 — CID 11713034

IUPAC4-(2-fluorophenyl)-N-[(3-methoxyphenyl)methyl]-2-(1-phenylethylamino)-N-propan-2-ylpyrimidine-5-carboxamide
SMILESCOc1cccc(CN(C(=O)c2cnc(NC(C)c3ccccc3)nc2-c2ccccc2F)C(C)C)c1
InChIInChI=1S/C30H31FN4O2/c1-20(2)35(19-22-11-10-14-24(17-22)37-4)29(36)26-18-32-30(33-21(3)23-12-6-5-7-13-23)34-28(26)25-15-8-9-16-27(25)31/h5-18,20-21H,19H2,1-4H3,(H,32,33,34)
InChIKeyXCZPROBUGWBSDT-UHFFFAOYSA-N
MW498.60 g/mol
LogP6.52
Rot. Bonds9

About 4-(2-fluorophenyl)-N-[(3-methoxyphenyl)methyl]-2-(1-phenylethylamino)-N-propan-2-ylpyrimidine-5-carboxamide

4-(2-fluorophenyl)-N-[(3-methoxyphenyl)methyl]-2-(1-phenylethylamino)-N-propan-2-ylpyrimidine-5-carboxamide (PubChem CID 11713034) has the molecular formula C30H31FN4O2 and a molecular weight of 498.60 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-N-[(3-methoxyphenyl)methyl]-2-(1-phenylethylamino)-N-propan-2-ylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(2-fluorophenyl)-N-[(3-methoxyphenyl)methyl]-2-(1-phenylethylamino)-N-propan-2-ylpyrimidine-5-carboxamide
PubChem CID11713034
Molecular FormulaC30H31FN4O2
Molecular Weight498.60 g/mol
Exact Mass498.24
IUPAC Name4-(2-fluorophenyl)-N-[(3-methoxyphenyl)methyl]-2-(1-phenylethylamino)-N-propan-2-ylpyrimidine-5-carboxamide
SMILESCOc1cccc(CN(C(=O)c2cnc(NC(C)c3ccccc3)nc2-c2ccccc2F)C(C)C)c1
InChIInChI=1S/C30H31FN4O2/c1-20(2)35(19-22-11-10-14-24(17-22)37-4)29(36)26-18-32-30(33-21(3)23-12-6-5-7-13-23)34-28(26)25-15-8-9-16-27(25)31/h5-18,20-21H,19H2,1-4H3,(H,32,33,34)
InChIKeyXCZPROBUGWBSDT-UHFFFAOYSA-N
XLogP6.52
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.60
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)-N-[(3-methoxyphenyl)methyl]-2-(1-phenylethylamino)-N-propan-2-ylpyrimidine-5-carboxamide?
The IUPAC name of 4-(2-fluorophenyl)-N-[(3-methoxyphenyl)methyl]-2-(1-phenylethylamino)-N-propan-2-ylpyrimidine-5-carboxamide (CID 11713034) is 4-(2-fluorophenyl)-N-[(3-methoxyphenyl)methyl]-2-(1-phenylethylamino)-N-propan-2-ylpyrimidine-5-carboxamide.
What is the SMILES notation for 4-(2-fluorophenyl)-N-[(3-methoxyphenyl)methyl]-2-(1-phenylethylamino)-N-propan-2-ylpyrimidine-5-carboxamide?
The canonical SMILES for 4-(2-fluorophenyl)-N-[(3-methoxyphenyl)methyl]-2-(1-phenylethylamino)-N-propan-2-ylpyrimidine-5-carboxamide is COc1cccc(CN(C(=O)c2cnc(NC(C)c3ccccc3)nc2-c2ccccc2F)C(C)C)c1.
What is the InChIKey of 4-(2-fluorophenyl)-N-[(3-methoxyphenyl)methyl]-2-(1-phenylethylamino)-N-propan-2-ylpyrimidine-5-carboxamide?
The InChIKey is XCZPROBUGWBSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN4O2/c1-20(2)35(19-22-11-10-14-24(17-22)37-4)29(36)26-18-32-30(33-21(3)23-12-6-5-7-13-23)34-28(26)25-15-8-9-16-27(25)31/h5-18,20-21H,19H2,1-4H3,(H,32,33,34).
What are the key properties of 4-(2-fluorophenyl)-N-[(3-methoxyphenyl)methyl]-2-(1-phenylethylamino)-N-propan-2-ylpyrimidine-5-carboxamide?
4-(2-fluorophenyl)-N-[(3-methoxyphenyl)methyl]-2-(1-phenylethylamino)-N-propan-2-ylpyrimidine-5-carboxamide has a molecular weight of 498.60 g/mol, XLogP of 6.52, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)-N-[(3-methoxyphenyl)methyl]-2-(1-phenylethylamino)-N-propan-2-ylpyrimidine-5-carboxamide is sourced from PubChem (CID 11713034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).