4-(N-ethyl-3-methylanilino)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-phenylpyrimidine-5-carboxamide

C27H33N5O — CID 42882426

IUPAC4-(N-ethyl-3-methylanilino)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-phenylpyrimidine-5-carboxamide
SMILESCCN(c1cccc(C)c1)c1nc(-c2ccccc2)ncc1C(=O)NCCC1CCCN1C
InChIInChI=1S/C27H33N5O/c1-4-32(23-13-8-10-20(2)18-23)26-24(19-29-25(30-26)21-11-6-5-7-12-21)27(33)28-16-15-22-14-9-17-31(22)3/h5-8,10-13,18-19,22H,4,9,14-17H2,1-3H3,(H,28,33)
InChIKeyTUDRUQNKZBIRBH-UHFFFAOYSA-N
MW443.60 g/mol
LogP4.82
Rot. Bonds8

About 4-(N-ethyl-3-methylanilino)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-phenylpyrimidine-5-carboxamide

4-(N-ethyl-3-methylanilino)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-phenylpyrimidine-5-carboxamide (PubChem CID 42882426) has the molecular formula C27H33N5O and a molecular weight of 443.60 g/mol. Its IUPAC name is 4-(N-ethyl-3-methylanilino)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-phenylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(N-ethyl-3-methylanilino)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-phenylpyrimidine-5-carboxamide
PubChem CID42882426
Molecular FormulaC27H33N5O
Molecular Weight443.60 g/mol
Exact Mass443.27
IUPAC Name4-(N-ethyl-3-methylanilino)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-phenylpyrimidine-5-carboxamide
SMILESCCN(c1cccc(C)c1)c1nc(-c2ccccc2)ncc1C(=O)NCCC1CCCN1C
InChIInChI=1S/C27H33N5O/c1-4-32(23-13-8-10-20(2)18-23)26-24(19-29-25(30-26)21-11-6-5-7-12-21)27(33)28-16-15-22-14-9-17-31(22)3/h5-8,10-13,18-19,22H,4,9,14-17H2,1-3H3,(H,28,33)
InChIKeyTUDRUQNKZBIRBH-UHFFFAOYSA-N
XLogP4.82
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.60
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(N-ethyl-3-methylanilino)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-phenylpyrimidine-5-carboxamide?
The IUPAC name of 4-(N-ethyl-3-methylanilino)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-phenylpyrimidine-5-carboxamide (CID 42882426) is 4-(N-ethyl-3-methylanilino)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-phenylpyrimidine-5-carboxamide.
What is the SMILES notation for 4-(N-ethyl-3-methylanilino)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-phenylpyrimidine-5-carboxamide?
The canonical SMILES for 4-(N-ethyl-3-methylanilino)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-phenylpyrimidine-5-carboxamide is CCN(c1cccc(C)c1)c1nc(-c2ccccc2)ncc1C(=O)NCCC1CCCN1C.
What is the InChIKey of 4-(N-ethyl-3-methylanilino)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-phenylpyrimidine-5-carboxamide?
The InChIKey is TUDRUQNKZBIRBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O/c1-4-32(23-13-8-10-20(2)18-23)26-24(19-29-25(30-26)21-11-6-5-7-12-21)27(33)28-16-15-22-14-9-17-31(22)3/h5-8,10-13,18-19,22H,4,9,14-17H2,1-3H3,(H,28,33).
What are the key properties of 4-(N-ethyl-3-methylanilino)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-phenylpyrimidine-5-carboxamide?
4-(N-ethyl-3-methylanilino)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-phenylpyrimidine-5-carboxamide has a molecular weight of 443.60 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-ethyl-3-methylanilino)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-phenylpyrimidine-5-carboxamide is sourced from PubChem (CID 42882426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).