2-[4-ethoxy-3-(5-ethyltetrazol-1-yl)anilino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carboxamide

C26H38N10O2 — CID 68665771

IUPAC2-[4-ethoxy-3-(5-ethyltetrazol-1-yl)anilino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carboxamide
SMILESCCOc1ccc(Nc2ncc(C(N)=O)c(NC3CC(C)(C)N(C)C(C)(C)C3)n2)cc1-n1nnnc1CC
InChIInChI=1S/C26H38N10O2/c1-8-21-32-33-34-36(21)19-12-16(10-11-20(19)38-9-2)30-24-28-15-18(22(27)37)23(31-24)29-17-13-25(3,4)35(7)26(5,6)14-17/h10-12,15,17H,8-9,13-14H2,1-7H3,(H2,27,37)(H2,28,29,30,31)
InChIKeyRQHITAZPYCQNBG-UHFFFAOYSA-N
MW522.66 g/mol
LogP3.32
Rot. Bonds9

About 2-[4-ethoxy-3-(5-ethyltetrazol-1-yl)anilino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carboxamide

2-[4-ethoxy-3-(5-ethyltetrazol-1-yl)anilino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carboxamide (PubChem CID 68665771) has the molecular formula C26H38N10O2 and a molecular weight of 522.66 g/mol. Its IUPAC name is 2-[4-ethoxy-3-(5-ethyltetrazol-1-yl)anilino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[4-ethoxy-3-(5-ethyltetrazol-1-yl)anilino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carboxamide
PubChem CID68665771
Molecular FormulaC26H38N10O2
Molecular Weight522.66 g/mol
Exact Mass522.32
IUPAC Name2-[4-ethoxy-3-(5-ethyltetrazol-1-yl)anilino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carboxamide
SMILESCCOc1ccc(Nc2ncc(C(N)=O)c(NC3CC(C)(C)N(C)C(C)(C)C3)n2)cc1-n1nnnc1CC
InChIInChI=1S/C26H38N10O2/c1-8-21-32-33-34-36(21)19-12-16(10-11-20(19)38-9-2)30-24-28-15-18(22(27)37)23(31-24)29-17-13-25(3,4)35(7)26(5,6)14-17/h10-12,15,17H,8-9,13-14H2,1-7H3,(H2,27,37)(H2,28,29,30,31)
InChIKeyRQHITAZPYCQNBG-UHFFFAOYSA-N
XLogP3.32
TPSA149.00 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.66
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[4-ethoxy-3-(5-ethyltetrazol-1-yl)anilino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carboxamide?
The IUPAC name of 2-[4-ethoxy-3-(5-ethyltetrazol-1-yl)anilino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carboxamide (CID 68665771) is 2-[4-ethoxy-3-(5-ethyltetrazol-1-yl)anilino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[4-ethoxy-3-(5-ethyltetrazol-1-yl)anilino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[4-ethoxy-3-(5-ethyltetrazol-1-yl)anilino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carboxamide is CCOc1ccc(Nc2ncc(C(N)=O)c(NC3CC(C)(C)N(C)C(C)(C)C3)n2)cc1-n1nnnc1CC.
What is the InChIKey of 2-[4-ethoxy-3-(5-ethyltetrazol-1-yl)anilino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carboxamide?
The InChIKey is RQHITAZPYCQNBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N10O2/c1-8-21-32-33-34-36(21)19-12-16(10-11-20(19)38-9-2)30-24-28-15-18(22(27)37)23(31-24)29-17-13-25(3,4)35(7)26(5,6)14-17/h10-12,15,17H,8-9,13-14H2,1-7H3,(H2,27,37)(H2,28,29,30,31).
What are the key properties of 2-[4-ethoxy-3-(5-ethyltetrazol-1-yl)anilino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carboxamide?
2-[4-ethoxy-3-(5-ethyltetrazol-1-yl)anilino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carboxamide has a molecular weight of 522.66 g/mol, XLogP of 3.32, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-ethoxy-3-(5-ethyltetrazol-1-yl)anilino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 68665771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).