4-(benzylamino)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide

C22H24N6O — CID 44561429

IUPAC4-(benzylamino)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(Nc2ccc(N3CCCC3)cc2)nc1NCc1ccccc1
InChIInChI=1S/C22H24N6O/c23-20(29)19-15-25-22(27-21(19)24-14-16-6-2-1-3-7-16)26-17-8-10-18(11-9-17)28-12-4-5-13-28/h1-3,6-11,15H,4-5,12-14H2,(H2,23,29)(H2,24,25,26,27)
InChIKeyGVJOMUQXPIMIQI-UHFFFAOYSA-N
MW388.48 g/mol
LogP3.53
Rot. Bonds7

About 4-(benzylamino)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide

4-(benzylamino)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide (PubChem CID 44561429) has the molecular formula C22H24N6O and a molecular weight of 388.48 g/mol. Its IUPAC name is 4-(benzylamino)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(benzylamino)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide
PubChem CID44561429
Molecular FormulaC22H24N6O
Molecular Weight388.48 g/mol
Exact Mass388.20
IUPAC Name4-(benzylamino)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(Nc2ccc(N3CCCC3)cc2)nc1NCc1ccccc1
InChIInChI=1S/C22H24N6O/c23-20(29)19-15-25-22(27-21(19)24-14-16-6-2-1-3-7-16)26-17-8-10-18(11-9-17)28-12-4-5-13-28/h1-3,6-11,15H,4-5,12-14H2,(H2,23,29)(H2,24,25,26,27)
InChIKeyGVJOMUQXPIMIQI-UHFFFAOYSA-N
XLogP3.53
TPSA96.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.48
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(benzylamino)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide?
The IUPAC name of 4-(benzylamino)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide (CID 44561429) is 4-(benzylamino)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(benzylamino)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide?
The canonical SMILES for 4-(benzylamino)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide is NC(=O)c1cnc(Nc2ccc(N3CCCC3)cc2)nc1NCc1ccccc1.
What is the InChIKey of 4-(benzylamino)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide?
The InChIKey is GVJOMUQXPIMIQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O/c23-20(29)19-15-25-22(27-21(19)24-14-16-6-2-1-3-7-16)26-17-8-10-18(11-9-17)28-12-4-5-13-28/h1-3,6-11,15H,4-5,12-14H2,(H2,23,29)(H2,24,25,26,27).
What are the key properties of 4-(benzylamino)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide?
4-(benzylamino)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide has a molecular weight of 388.48 g/mol, XLogP of 3.53, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylamino)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 44561429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).