2-tert-butyl-N-ethyl-4-(furan-2-ylmethylamino)-N-piperidin-3-ylpyrimidine-5-carboxamide;dihydrochloride

C21H33Cl2N5O2 — CID 134153166

IUPAC2-tert-butyl-N-ethyl-4-(furan-2-ylmethylamino)-N-piperidin-3-ylpyrimidine-5-carboxamide;dihydrochloride
SMILESCCN(C(=O)c1cnc(C(C)(C)C)nc1NCc1ccco1)C1CCCNC1.Cl.Cl
InChIInChI=1S/C21H31N5O2.2ClH/c1-5-26(15-8-6-10-22-12-15)19(27)17-14-24-20(21(2,3)4)25-18(17)23-13-16-9-7-11-28-16;;/h7,9,11,14-15,22H,5-6,8,10,12-13H2,1-4H3,(H,23,24,25);2*1H
InChIKeyPKONDIAQOKEBAH-UHFFFAOYSA-N
MW458.43 g/mol
LogP4.04
Rot. Bonds6

About 2-tert-butyl-N-ethyl-4-(furan-2-ylmethylamino)-N-piperidin-3-ylpyrimidine-5-carboxamide;dihydrochloride

2-tert-butyl-N-ethyl-4-(furan-2-ylmethylamino)-N-piperidin-3-ylpyrimidine-5-carboxamide;dihydrochloride (PubChem CID 134153166) has the molecular formula C21H33Cl2N5O2 and a molecular weight of 458.43 g/mol. Its IUPAC name is 2-tert-butyl-N-ethyl-4-(furan-2-ylmethylamino)-N-piperidin-3-ylpyrimidine-5-carboxamide;dihydrochloride.

Molecular Properties

Compound Name2-tert-butyl-N-ethyl-4-(furan-2-ylmethylamino)-N-piperidin-3-ylpyrimidine-5-carboxamide;dihydrochloride
PubChem CID134153166
Molecular FormulaC21H33Cl2N5O2
Molecular Weight458.43 g/mol
Exact Mass457.20
IUPAC Name2-tert-butyl-N-ethyl-4-(furan-2-ylmethylamino)-N-piperidin-3-ylpyrimidine-5-carboxamide;dihydrochloride
SMILESCCN(C(=O)c1cnc(C(C)(C)C)nc1NCc1ccco1)C1CCCNC1.Cl.Cl
InChIInChI=1S/C21H31N5O2.2ClH/c1-5-26(15-8-6-10-22-12-15)19(27)17-14-24-20(21(2,3)4)25-18(17)23-13-16-9-7-11-28-16;;/h7,9,11,14-15,22H,5-6,8,10,12-13H2,1-4H3,(H,23,24,25);2*1H
InChIKeyPKONDIAQOKEBAH-UHFFFAOYSA-N
XLogP4.04
TPSA83.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.43
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-ethyl-4-(furan-2-ylmethylamino)-N-piperidin-3-ylpyrimidine-5-carboxamide;dihydrochloride?
The IUPAC name of 2-tert-butyl-N-ethyl-4-(furan-2-ylmethylamino)-N-piperidin-3-ylpyrimidine-5-carboxamide;dihydrochloride (CID 134153166) is 2-tert-butyl-N-ethyl-4-(furan-2-ylmethylamino)-N-piperidin-3-ylpyrimidine-5-carboxamide;dihydrochloride.
What is the SMILES notation for 2-tert-butyl-N-ethyl-4-(furan-2-ylmethylamino)-N-piperidin-3-ylpyrimidine-5-carboxamide;dihydrochloride?
The canonical SMILES for 2-tert-butyl-N-ethyl-4-(furan-2-ylmethylamino)-N-piperidin-3-ylpyrimidine-5-carboxamide;dihydrochloride is CCN(C(=O)c1cnc(C(C)(C)C)nc1NCc1ccco1)C1CCCNC1.Cl.Cl.
What is the InChIKey of 2-tert-butyl-N-ethyl-4-(furan-2-ylmethylamino)-N-piperidin-3-ylpyrimidine-5-carboxamide;dihydrochloride?
The InChIKey is PKONDIAQOKEBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O2.2ClH/c1-5-26(15-8-6-10-22-12-15)19(27)17-14-24-20(21(2,3)4)25-18(17)23-13-16-9-7-11-28-16;;/h7,9,11,14-15,22H,5-6,8,10,12-13H2,1-4H3,(H,23,24,25);2*1H.
What are the key properties of 2-tert-butyl-N-ethyl-4-(furan-2-ylmethylamino)-N-piperidin-3-ylpyrimidine-5-carboxamide;dihydrochloride?
2-tert-butyl-N-ethyl-4-(furan-2-ylmethylamino)-N-piperidin-3-ylpyrimidine-5-carboxamide;dihydrochloride has a molecular weight of 458.43 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-ethyl-4-(furan-2-ylmethylamino)-N-piperidin-3-ylpyrimidine-5-carboxamide;dihydrochloride is sourced from PubChem (CID 134153166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).