2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(2-methylpropyl)-4-(2-methylpropylamino)pyrimidine-5-carboxamide

C22H40N6O — CID 45489239

IUPAC2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(2-methylpropyl)-4-(2-methylpropylamino)pyrimidine-5-carboxamide
SMILESCC(C)CNC(=O)c1cnc(NCCCN2CCCCC2C)nc1NCC(C)C
InChIInChI=1S/C22H40N6O/c1-16(2)13-24-20-19(21(29)25-14-17(3)4)15-26-22(27-20)23-10-8-12-28-11-7-6-9-18(28)5/h15-18H,6-14H2,1-5H3,(H,25,29)(H2,23,24,26,27)
InChIKeyQLHBYVOECJKBMB-UHFFFAOYSA-N
MW404.60 g/mol
LogP3.61
Rot. Bonds11

About 2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(2-methylpropyl)-4-(2-methylpropylamino)pyrimidine-5-carboxamide

2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(2-methylpropyl)-4-(2-methylpropylamino)pyrimidine-5-carboxamide (PubChem CID 45489239) has the molecular formula C22H40N6O and a molecular weight of 404.60 g/mol. Its IUPAC name is 2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(2-methylpropyl)-4-(2-methylpropylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(2-methylpropyl)-4-(2-methylpropylamino)pyrimidine-5-carboxamide
PubChem CID45489239
Molecular FormulaC22H40N6O
Molecular Weight404.60 g/mol
Exact Mass404.33
IUPAC Name2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(2-methylpropyl)-4-(2-methylpropylamino)pyrimidine-5-carboxamide
SMILESCC(C)CNC(=O)c1cnc(NCCCN2CCCCC2C)nc1NCC(C)C
InChIInChI=1S/C22H40N6O/c1-16(2)13-24-20-19(21(29)25-14-17(3)4)15-26-22(27-20)23-10-8-12-28-11-7-6-9-18(28)5/h15-18H,6-14H2,1-5H3,(H,25,29)(H2,23,24,26,27)
InChIKeyQLHBYVOECJKBMB-UHFFFAOYSA-N
XLogP3.61
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.60
LogP ≤ 53.61
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 2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(2-methylpropyl)-4-(2-methylpropylamino)pyrimidine-5-carboxamide?
The IUPAC name of 2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(2-methylpropyl)-4-(2-methylpropylamino)pyrimidine-5-carboxamide (CID 45489239) is 2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(2-methylpropyl)-4-(2-methylpropylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(2-methylpropyl)-4-(2-methylpropylamino)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(2-methylpropyl)-4-(2-methylpropylamino)pyrimidine-5-carboxamide is CC(C)CNC(=O)c1cnc(NCCCN2CCCCC2C)nc1NCC(C)C.
What is the InChIKey of 2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(2-methylpropyl)-4-(2-methylpropylamino)pyrimidine-5-carboxamide?
The InChIKey is QLHBYVOECJKBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N6O/c1-16(2)13-24-20-19(21(29)25-14-17(3)4)15-26-22(27-20)23-10-8-12-28-11-7-6-9-18(28)5/h15-18H,6-14H2,1-5H3,(H,25,29)(H2,23,24,26,27).
What are the key properties of 2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(2-methylpropyl)-4-(2-methylpropylamino)pyrimidine-5-carboxamide?
2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(2-methylpropyl)-4-(2-methylpropylamino)pyrimidine-5-carboxamide has a molecular weight of 404.60 g/mol, XLogP of 3.61, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(2-methylpropyl)-4-(2-methylpropylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 45489239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).