4-(oxan-4-ylamino)-2-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)pyrimidine-5-carboxamide

C21H27N5O3 — CID 24936681

IUPAC4-(oxan-4-ylamino)-2-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)pyrimidine-5-carboxamide
SMILESCc1cn(-c2ncc(C(N)=O)c(NC3CCOCC3)n2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C21H27N5O3/c1-12-11-26(15-8-21(2,3)9-16(27)17(12)15)20-23-10-14(18(22)28)19(25-20)24-13-4-6-29-7-5-13/h10-11,13H,4-9H2,1-3H3,(H2,22,28)(H,23,24,25)
InChIKeyKQBGZSYKXOZZJI-UHFFFAOYSA-N
MW397.48 g/mol
LogP2.42
Rot. Bonds4

About 4-(oxan-4-ylamino)-2-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)pyrimidine-5-carboxamide

4-(oxan-4-ylamino)-2-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)pyrimidine-5-carboxamide (PubChem CID 24936681) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is 4-(oxan-4-ylamino)-2-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(oxan-4-ylamino)-2-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)pyrimidine-5-carboxamide
PubChem CID24936681
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Name4-(oxan-4-ylamino)-2-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)pyrimidine-5-carboxamide
SMILESCc1cn(-c2ncc(C(N)=O)c(NC3CCOCC3)n2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C21H27N5O3/c1-12-11-26(15-8-21(2,3)9-16(27)17(12)15)20-23-10-14(18(22)28)19(25-20)24-13-4-6-29-7-5-13/h10-11,13H,4-9H2,1-3H3,(H2,22,28)(H,23,24,25)
InChIKeyKQBGZSYKXOZZJI-UHFFFAOYSA-N
XLogP2.42
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(oxan-4-ylamino)-2-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)pyrimidine-5-carboxamide?
The IUPAC name of 4-(oxan-4-ylamino)-2-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)pyrimidine-5-carboxamide (CID 24936681) is 4-(oxan-4-ylamino)-2-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(oxan-4-ylamino)-2-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)pyrimidine-5-carboxamide?
The canonical SMILES for 4-(oxan-4-ylamino)-2-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)pyrimidine-5-carboxamide is Cc1cn(-c2ncc(C(N)=O)c(NC3CCOCC3)n2)c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 4-(oxan-4-ylamino)-2-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)pyrimidine-5-carboxamide?
The InChIKey is KQBGZSYKXOZZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-12-11-26(15-8-21(2,3)9-16(27)17(12)15)20-23-10-14(18(22)28)19(25-20)24-13-4-6-29-7-5-13/h10-11,13H,4-9H2,1-3H3,(H2,22,28)(H,23,24,25).
What are the key properties of 4-(oxan-4-ylamino)-2-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)pyrimidine-5-carboxamide?
4-(oxan-4-ylamino)-2-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)pyrimidine-5-carboxamide has a molecular weight of 397.48 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxan-4-ylamino)-2-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)pyrimidine-5-carboxamide is sourced from PubChem (CID 24936681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).