4-[(4-hydroxycyclohexyl)amino]-2-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)pyrimidine-5-carboxamide

C22H29N5O3 — CID 24936682

IUPAC4-[(4-hydroxycyclohexyl)amino]-2-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)pyrimidine-5-carboxamide
SMILESCc1cn(-c2ncc(C(N)=O)c(NC3CCC(O)CC3)n2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C22H29N5O3/c1-12-11-27(16-8-22(2,3)9-17(29)18(12)16)21-24-10-15(19(23)30)20(26-21)25-13-4-6-14(28)7-5-13/h10-11,13-14,28H,4-9H2,1-3H3,(H2,23,30)(H,24,25,26)
InChIKeyJJGWCHISCGQWIB-UHFFFAOYSA-N
MW411.51 g/mol
LogP2.55
Rot. Bonds4

About 4-[(4-hydroxycyclohexyl)amino]-2-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)pyrimidine-5-carboxamide

4-[(4-hydroxycyclohexyl)amino]-2-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)pyrimidine-5-carboxamide (PubChem CID 24936682) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is 4-[(4-hydroxycyclohexyl)amino]-2-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[(4-hydroxycyclohexyl)amino]-2-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)pyrimidine-5-carboxamide
PubChem CID24936682
Molecular FormulaC22H29N5O3
Molecular Weight411.51 g/mol
Exact Mass411.23
IUPAC Name4-[(4-hydroxycyclohexyl)amino]-2-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)pyrimidine-5-carboxamide
SMILESCc1cn(-c2ncc(C(N)=O)c(NC3CCC(O)CC3)n2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C22H29N5O3/c1-12-11-27(16-8-22(2,3)9-17(29)18(12)16)21-24-10-15(19(23)30)20(26-21)25-13-4-6-14(28)7-5-13/h10-11,13-14,28H,4-9H2,1-3H3,(H2,23,30)(H,24,25,26)
InChIKeyJJGWCHISCGQWIB-UHFFFAOYSA-N
XLogP2.55
TPSA123.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxycyclohexyl)amino]-2-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)pyrimidine-5-carboxamide?
The IUPAC name of 4-[(4-hydroxycyclohexyl)amino]-2-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)pyrimidine-5-carboxamide (CID 24936682) is 4-[(4-hydroxycyclohexyl)amino]-2-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[(4-hydroxycyclohexyl)amino]-2-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)pyrimidine-5-carboxamide?
The canonical SMILES for 4-[(4-hydroxycyclohexyl)amino]-2-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)pyrimidine-5-carboxamide is Cc1cn(-c2ncc(C(N)=O)c(NC3CCC(O)CC3)n2)c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 4-[(4-hydroxycyclohexyl)amino]-2-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)pyrimidine-5-carboxamide?
The InChIKey is JJGWCHISCGQWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3/c1-12-11-27(16-8-22(2,3)9-17(29)18(12)16)21-24-10-15(19(23)30)20(26-21)25-13-4-6-14(28)7-5-13/h10-11,13-14,28H,4-9H2,1-3H3,(H2,23,30)(H,24,25,26).
What are the key properties of 4-[(4-hydroxycyclohexyl)amino]-2-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)pyrimidine-5-carboxamide?
4-[(4-hydroxycyclohexyl)amino]-2-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)pyrimidine-5-carboxamide has a molecular weight of 411.51 g/mol, XLogP of 2.55, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxycyclohexyl)amino]-2-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)pyrimidine-5-carboxamide is sourced from PubChem (CID 24936682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).