5-(2,2-dimethylpropylamino)-2,4-dioxo-N-(4-phenylcyclohexyl)-1H-pyrimidine-6-carboxamide

C22H30N4O3 — CID 118543442

IUPAC5-(2,2-dimethylpropylamino)-2,4-dioxo-N-(4-phenylcyclohexyl)-1H-pyrimidine-6-carboxamide
SMILESCC(C)(C)CNc1c(C(=O)NC2CCC(c3ccccc3)CC2)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C22H30N4O3/c1-22(2,3)13-23-17-18(25-21(29)26-19(17)27)20(28)24-16-11-9-15(10-12-16)14-7-5-4-6-8-14/h4-8,15-16,23H,9-13H2,1-3H3,(H,24,28)(H2,25,26,27,29)
InChIKeyWBQWEURMGYACFS-UHFFFAOYSA-N
MW398.51 g/mol
LogP2.98
Rot. Bonds5

About 5-(2,2-dimethylpropylamino)-2,4-dioxo-N-(4-phenylcyclohexyl)-1H-pyrimidine-6-carboxamide

5-(2,2-dimethylpropylamino)-2,4-dioxo-N-(4-phenylcyclohexyl)-1H-pyrimidine-6-carboxamide (PubChem CID 118543442) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is 5-(2,2-dimethylpropylamino)-2,4-dioxo-N-(4-phenylcyclohexyl)-1H-pyrimidine-6-carboxamide.

Molecular Properties

Compound Name5-(2,2-dimethylpropylamino)-2,4-dioxo-N-(4-phenylcyclohexyl)-1H-pyrimidine-6-carboxamide
PubChem CID118543442
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Name5-(2,2-dimethylpropylamino)-2,4-dioxo-N-(4-phenylcyclohexyl)-1H-pyrimidine-6-carboxamide
SMILESCC(C)(C)CNc1c(C(=O)NC2CCC(c3ccccc3)CC2)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C22H30N4O3/c1-22(2,3)13-23-17-18(25-21(29)26-19(17)27)20(28)24-16-11-9-15(10-12-16)14-7-5-4-6-8-14/h4-8,15-16,23H,9-13H2,1-3H3,(H,24,28)(H2,25,26,27,29)
InChIKeyWBQWEURMGYACFS-UHFFFAOYSA-N
XLogP2.98
TPSA106.85 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dimethylpropylamino)-2,4-dioxo-N-(4-phenylcyclohexyl)-1H-pyrimidine-6-carboxamide?
The IUPAC name of 5-(2,2-dimethylpropylamino)-2,4-dioxo-N-(4-phenylcyclohexyl)-1H-pyrimidine-6-carboxamide (CID 118543442) is 5-(2,2-dimethylpropylamino)-2,4-dioxo-N-(4-phenylcyclohexyl)-1H-pyrimidine-6-carboxamide.
What is the SMILES notation for 5-(2,2-dimethylpropylamino)-2,4-dioxo-N-(4-phenylcyclohexyl)-1H-pyrimidine-6-carboxamide?
The canonical SMILES for 5-(2,2-dimethylpropylamino)-2,4-dioxo-N-(4-phenylcyclohexyl)-1H-pyrimidine-6-carboxamide is CC(C)(C)CNc1c(C(=O)NC2CCC(c3ccccc3)CC2)[nH]c(=O)[nH]c1=O.
What is the InChIKey of 5-(2,2-dimethylpropylamino)-2,4-dioxo-N-(4-phenylcyclohexyl)-1H-pyrimidine-6-carboxamide?
The InChIKey is WBQWEURMGYACFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-22(2,3)13-23-17-18(25-21(29)26-19(17)27)20(28)24-16-11-9-15(10-12-16)14-7-5-4-6-8-14/h4-8,15-16,23H,9-13H2,1-3H3,(H,24,28)(H2,25,26,27,29).
What are the key properties of 5-(2,2-dimethylpropylamino)-2,4-dioxo-N-(4-phenylcyclohexyl)-1H-pyrimidine-6-carboxamide?
5-(2,2-dimethylpropylamino)-2,4-dioxo-N-(4-phenylcyclohexyl)-1H-pyrimidine-6-carboxamide has a molecular weight of 398.51 g/mol, XLogP of 2.98, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethylpropylamino)-2,4-dioxo-N-(4-phenylcyclohexyl)-1H-pyrimidine-6-carboxamide is sourced from PubChem (CID 118543442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).