2-(6-azaspiro[2.5]octan-6-yl)-4-[(3-chloro-4-methoxyphenyl)methoxy]-N-(2-morpholin-2-ylethyl)pyrimidine-5-carboxamide

C26H34ClN5O4 — CID 90169831

IUPAC2-(6-azaspiro[2.5]octan-6-yl)-4-[(3-chloro-4-methoxyphenyl)methoxy]-N-(2-morpholin-2-ylethyl)pyrimidine-5-carboxamide
SMILESCOc1ccc(COc2nc(N3CCC4(CC3)CC4)ncc2C(=O)NCCC2CNCCO2)cc1Cl
InChIInChI=1S/C26H34ClN5O4/c1-34-22-3-2-18(14-21(22)27)17-36-24-20(23(33)29-9-4-19-15-28-10-13-35-19)16-30-25(31-24)32-11-7-26(5-6-26)8-12-32/h2-3,14,16,19,28H,4-13,15,17H2,1H3,(H,29,33)
InChIKeyLFAZFVYBJASHDX-UHFFFAOYSA-N
MW516.04 g/mol
LogP3.21
Rot. Bonds9

About 2-(6-azaspiro[2.5]octan-6-yl)-4-[(3-chloro-4-methoxyphenyl)methoxy]-N-(2-morpholin-2-ylethyl)pyrimidine-5-carboxamide

2-(6-azaspiro[2.5]octan-6-yl)-4-[(3-chloro-4-methoxyphenyl)methoxy]-N-(2-morpholin-2-ylethyl)pyrimidine-5-carboxamide (PubChem CID 90169831) has the molecular formula C26H34ClN5O4 and a molecular weight of 516.04 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-4-[(3-chloro-4-methoxyphenyl)methoxy]-N-(2-morpholin-2-ylethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(6-azaspiro[2.5]octan-6-yl)-4-[(3-chloro-4-methoxyphenyl)methoxy]-N-(2-morpholin-2-ylethyl)pyrimidine-5-carboxamide
PubChem CID90169831
Molecular FormulaC26H34ClN5O4
Molecular Weight516.04 g/mol
Exact Mass515.23
IUPAC Name2-(6-azaspiro[2.5]octan-6-yl)-4-[(3-chloro-4-methoxyphenyl)methoxy]-N-(2-morpholin-2-ylethyl)pyrimidine-5-carboxamide
SMILESCOc1ccc(COc2nc(N3CCC4(CC3)CC4)ncc2C(=O)NCCC2CNCCO2)cc1Cl
InChIInChI=1S/C26H34ClN5O4/c1-34-22-3-2-18(14-21(22)27)17-36-24-20(23(33)29-9-4-19-15-28-10-13-35-19)16-30-25(31-24)32-11-7-26(5-6-26)8-12-32/h2-3,14,16,19,28H,4-13,15,17H2,1H3,(H,29,33)
InChIKeyLFAZFVYBJASHDX-UHFFFAOYSA-N
XLogP3.21
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.04
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-4-[(3-chloro-4-methoxyphenyl)methoxy]-N-(2-morpholin-2-ylethyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-4-[(3-chloro-4-methoxyphenyl)methoxy]-N-(2-morpholin-2-ylethyl)pyrimidine-5-carboxamide (CID 90169831) is 2-(6-azaspiro[2.5]octan-6-yl)-4-[(3-chloro-4-methoxyphenyl)methoxy]-N-(2-morpholin-2-ylethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-4-[(3-chloro-4-methoxyphenyl)methoxy]-N-(2-morpholin-2-ylethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-4-[(3-chloro-4-methoxyphenyl)methoxy]-N-(2-morpholin-2-ylethyl)pyrimidine-5-carboxamide is COc1ccc(COc2nc(N3CCC4(CC3)CC4)ncc2C(=O)NCCC2CNCCO2)cc1Cl.
What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-4-[(3-chloro-4-methoxyphenyl)methoxy]-N-(2-morpholin-2-ylethyl)pyrimidine-5-carboxamide?
The InChIKey is LFAZFVYBJASHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClN5O4/c1-34-22-3-2-18(14-21(22)27)17-36-24-20(23(33)29-9-4-19-15-28-10-13-35-19)16-30-25(31-24)32-11-7-26(5-6-26)8-12-32/h2-3,14,16,19,28H,4-13,15,17H2,1H3,(H,29,33).
What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-4-[(3-chloro-4-methoxyphenyl)methoxy]-N-(2-morpholin-2-ylethyl)pyrimidine-5-carboxamide?
2-(6-azaspiro[2.5]octan-6-yl)-4-[(3-chloro-4-methoxyphenyl)methoxy]-N-(2-morpholin-2-ylethyl)pyrimidine-5-carboxamide has a molecular weight of 516.04 g/mol, XLogP of 3.21, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-azaspiro[2.5]octan-6-yl)-4-[(3-chloro-4-methoxyphenyl)methoxy]-N-(2-morpholin-2-ylethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 90169831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).