N-ethyl-N-[2-[[4-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-methylamino]ethyl]-2-propan-2-yloxypyridine-3-carboxamide

C21H31N5O3 — CID 121416862

IUPACN-ethyl-N-[2-[[4-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-methylamino]ethyl]-2-propan-2-yloxypyridine-3-carboxamide
SMILESCCN(CCN(C)c1nccc(C(C)(C)O)n1)C(=O)c1cccnc1OC(C)C
InChIInChI=1S/C21H31N5O3/c1-7-26(19(27)16-9-8-11-22-18(16)29-15(2)3)14-13-25(6)20-23-12-10-17(24-20)21(4,5)28/h8-12,15,28H,7,13-14H2,1-6H3
InChIKeyIBJOSCHWGCACFL-UHFFFAOYSA-N
MW401.51 g/mol
LogP2.48
Rot. Bonds9

About N-ethyl-N-[2-[[4-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-methylamino]ethyl]-2-propan-2-yloxypyridine-3-carboxamide

N-ethyl-N-[2-[[4-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-methylamino]ethyl]-2-propan-2-yloxypyridine-3-carboxamide (PubChem CID 121416862) has the molecular formula C21H31N5O3 and a molecular weight of 401.51 g/mol. Its IUPAC name is N-ethyl-N-[2-[[4-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-methylamino]ethyl]-2-propan-2-yloxypyridine-3-carboxamide.

Molecular Properties

Compound NameN-ethyl-N-[2-[[4-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-methylamino]ethyl]-2-propan-2-yloxypyridine-3-carboxamide
PubChem CID121416862
Molecular FormulaC21H31N5O3
Molecular Weight401.51 g/mol
Exact Mass401.24
IUPAC NameN-ethyl-N-[2-[[4-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-methylamino]ethyl]-2-propan-2-yloxypyridine-3-carboxamide
SMILESCCN(CCN(C)c1nccc(C(C)(C)O)n1)C(=O)c1cccnc1OC(C)C
InChIInChI=1S/C21H31N5O3/c1-7-26(19(27)16-9-8-11-22-18(16)29-15(2)3)14-13-25(6)20-23-12-10-17(24-20)21(4,5)28/h8-12,15,28H,7,13-14H2,1-6H3
InChIKeyIBJOSCHWGCACFL-UHFFFAOYSA-N
XLogP2.48
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[2-[[4-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-methylamino]ethyl]-2-propan-2-yloxypyridine-3-carboxamide?
The IUPAC name of N-ethyl-N-[2-[[4-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-methylamino]ethyl]-2-propan-2-yloxypyridine-3-carboxamide (CID 121416862) is N-ethyl-N-[2-[[4-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-methylamino]ethyl]-2-propan-2-yloxypyridine-3-carboxamide.
What is the SMILES notation for N-ethyl-N-[2-[[4-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-methylamino]ethyl]-2-propan-2-yloxypyridine-3-carboxamide?
The canonical SMILES for N-ethyl-N-[2-[[4-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-methylamino]ethyl]-2-propan-2-yloxypyridine-3-carboxamide is CCN(CCN(C)c1nccc(C(C)(C)O)n1)C(=O)c1cccnc1OC(C)C.
What is the InChIKey of N-ethyl-N-[2-[[4-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-methylamino]ethyl]-2-propan-2-yloxypyridine-3-carboxamide?
The InChIKey is IBJOSCHWGCACFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O3/c1-7-26(19(27)16-9-8-11-22-18(16)29-15(2)3)14-13-25(6)20-23-12-10-17(24-20)21(4,5)28/h8-12,15,28H,7,13-14H2,1-6H3.
What are the key properties of N-ethyl-N-[2-[[4-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-methylamino]ethyl]-2-propan-2-yloxypyridine-3-carboxamide?
N-ethyl-N-[2-[[4-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-methylamino]ethyl]-2-propan-2-yloxypyridine-3-carboxamide has a molecular weight of 401.51 g/mol, XLogP of 2.48, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[2-[[4-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-methylamino]ethyl]-2-propan-2-yloxypyridine-3-carboxamide is sourced from PubChem (CID 121416862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).