4-anilino-N-(2-phenylethyl)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide

C26H32N6O — CID 45488391

IUPAC4-anilino-N-(2-phenylethyl)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide
SMILESO=C(NCCc1ccccc1)c1cnc(NCCCN2CCCC2)nc1Nc1ccccc1
InChIInChI=1S/C26H32N6O/c33-25(27-16-14-21-10-3-1-4-11-21)23-20-29-26(28-15-9-19-32-17-7-8-18-32)31-24(23)30-22-12-5-2-6-13-22/h1-6,10-13,20H,7-9,14-19H2,(H,27,33)(H2,28,29,30,31)
InChIKeyMJDDNDQWSXSOPN-UHFFFAOYSA-N
MW444.58 g/mol
LogP4.09
Rot. Bonds11

About 4-anilino-N-(2-phenylethyl)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide

4-anilino-N-(2-phenylethyl)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide (PubChem CID 45488391) has the molecular formula C26H32N6O and a molecular weight of 444.58 g/mol. Its IUPAC name is 4-anilino-N-(2-phenylethyl)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-anilino-N-(2-phenylethyl)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide
PubChem CID45488391
Molecular FormulaC26H32N6O
Molecular Weight444.58 g/mol
Exact Mass444.26
IUPAC Name4-anilino-N-(2-phenylethyl)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide
SMILESO=C(NCCc1ccccc1)c1cnc(NCCCN2CCCC2)nc1Nc1ccccc1
InChIInChI=1S/C26H32N6O/c33-25(27-16-14-21-10-3-1-4-11-21)23-20-29-26(28-15-9-19-32-17-7-8-18-32)31-24(23)30-22-12-5-2-6-13-22/h1-6,10-13,20H,7-9,14-19H2,(H,27,33)(H2,28,29,30,31)
InChIKeyMJDDNDQWSXSOPN-UHFFFAOYSA-N
XLogP4.09
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 4-anilino-N-(2-phenylethyl)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide?
The IUPAC name of 4-anilino-N-(2-phenylethyl)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide (CID 45488391) is 4-anilino-N-(2-phenylethyl)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-anilino-N-(2-phenylethyl)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide?
The canonical SMILES for 4-anilino-N-(2-phenylethyl)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide is O=C(NCCc1ccccc1)c1cnc(NCCCN2CCCC2)nc1Nc1ccccc1.
What is the InChIKey of 4-anilino-N-(2-phenylethyl)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide?
The InChIKey is MJDDNDQWSXSOPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O/c33-25(27-16-14-21-10-3-1-4-11-21)23-20-29-26(28-15-9-19-32-17-7-8-18-32)31-24(23)30-22-12-5-2-6-13-22/h1-6,10-13,20H,7-9,14-19H2,(H,27,33)(H2,28,29,30,31).
What are the key properties of 4-anilino-N-(2-phenylethyl)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide?
4-anilino-N-(2-phenylethyl)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide has a molecular weight of 444.58 g/mol, XLogP of 4.09, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-N-(2-phenylethyl)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 45488391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).