4-(benzylamino)-2-[4-(4-hydroxypiperidin-1-yl)anilino]pyrimidine-5-carboxamide

C23H26N6O2 — CID 44561428

IUPAC4-(benzylamino)-2-[4-(4-hydroxypiperidin-1-yl)anilino]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(Nc2ccc(N3CCC(O)CC3)cc2)nc1NCc1ccccc1
InChIInChI=1S/C23H26N6O2/c24-21(31)20-15-26-23(28-22(20)25-14-16-4-2-1-3-5-16)27-17-6-8-18(9-7-17)29-12-10-19(30)11-13-29/h1-9,15,19,30H,10-14H2,(H2,24,31)(H2,25,26,27,28)
InChIKeyZNGBJFKIAYXGNA-UHFFFAOYSA-N
MW418.50 g/mol
LogP2.89
Rot. Bonds7

About 4-(benzylamino)-2-[4-(4-hydroxypiperidin-1-yl)anilino]pyrimidine-5-carboxamide

4-(benzylamino)-2-[4-(4-hydroxypiperidin-1-yl)anilino]pyrimidine-5-carboxamide (PubChem CID 44561428) has the molecular formula C23H26N6O2 and a molecular weight of 418.50 g/mol. Its IUPAC name is 4-(benzylamino)-2-[4-(4-hydroxypiperidin-1-yl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(benzylamino)-2-[4-(4-hydroxypiperidin-1-yl)anilino]pyrimidine-5-carboxamide
PubChem CID44561428
Molecular FormulaC23H26N6O2
Molecular Weight418.50 g/mol
Exact Mass418.21
IUPAC Name4-(benzylamino)-2-[4-(4-hydroxypiperidin-1-yl)anilino]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(Nc2ccc(N3CCC(O)CC3)cc2)nc1NCc1ccccc1
InChIInChI=1S/C23H26N6O2/c24-21(31)20-15-26-23(28-22(20)25-14-16-4-2-1-3-5-16)27-17-6-8-18(9-7-17)29-12-10-19(30)11-13-29/h1-9,15,19,30H,10-14H2,(H2,24,31)(H2,25,26,27,28)
InChIKeyZNGBJFKIAYXGNA-UHFFFAOYSA-N
XLogP2.89
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 52.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-(4-hydroxypiperidin-1-yl)anilino]pyrimidine-5-carboxamide?
The IUPAC name of 4-(benzylamino)-2-[4-(4-hydroxypiperidin-1-yl)anilino]pyrimidine-5-carboxamide (CID 44561428) is 4-(benzylamino)-2-[4-(4-hydroxypiperidin-1-yl)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(benzylamino)-2-[4-(4-hydroxypiperidin-1-yl)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-(benzylamino)-2-[4-(4-hydroxypiperidin-1-yl)anilino]pyrimidine-5-carboxamide is NC(=O)c1cnc(Nc2ccc(N3CCC(O)CC3)cc2)nc1NCc1ccccc1.
What is the InChIKey of 4-(benzylamino)-2-[4-(4-hydroxypiperidin-1-yl)anilino]pyrimidine-5-carboxamide?
The InChIKey is ZNGBJFKIAYXGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O2/c24-21(31)20-15-26-23(28-22(20)25-14-16-4-2-1-3-5-16)27-17-6-8-18(9-7-17)29-12-10-19(30)11-13-29/h1-9,15,19,30H,10-14H2,(H2,24,31)(H2,25,26,27,28).
What are the key properties of 4-(benzylamino)-2-[4-(4-hydroxypiperidin-1-yl)anilino]pyrimidine-5-carboxamide?
4-(benzylamino)-2-[4-(4-hydroxypiperidin-1-yl)anilino]pyrimidine-5-carboxamide has a molecular weight of 418.50 g/mol, XLogP of 2.89, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylamino)-2-[4-(4-hydroxypiperidin-1-yl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 44561428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).