2-(2-amino-6-oxo-1H-pyrimidin-5-yl)-N-[[(1R,3R,5R)-5-hydroxy-1-methyl-3-phenylcyclooctyl]methyl]acetamide

C22H30N4O3 — CID 110074299

IUPAC2-(2-amino-6-oxo-1H-pyrimidin-5-yl)-N-[[(1R,3R,5R)-5-hydroxy-1-methyl-3-phenylcyclooctyl]methyl]acetamide
SMILESC[C@@]1(CNC(=O)Cc2cnc(N)[nH]c2=O)CCC[C@@H](O)C[C@H](c2ccccc2)C1
InChIInChI=1S/C22H30N4O3/c1-22(14-25-19(28)11-17-13-24-21(23)26-20(17)29)9-5-8-18(27)10-16(12-22)15-6-3-2-4-7-15/h2-4,6-7,13,16,18,27H,5,8-12,14H2,1H3,(H,25,28)(H3,23,24,26,29)/t16-,18+,22+/m0/s1
InChIKeyBYIDDEJKPSNOTN-AQOAWAETSA-N
MW398.51 g/mol
LogP2.13
Rot. Bonds5

About 2-(2-amino-6-oxo-1H-pyrimidin-5-yl)-N-[[(1R,3R,5R)-5-hydroxy-1-methyl-3-phenylcyclooctyl]methyl]acetamide

2-(2-amino-6-oxo-1H-pyrimidin-5-yl)-N-[[(1R,3R,5R)-5-hydroxy-1-methyl-3-phenylcyclooctyl]methyl]acetamide (PubChem CID 110074299) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is 2-(2-amino-6-oxo-1H-pyrimidin-5-yl)-N-[[(1R,3R,5R)-5-hydroxy-1-methyl-3-phenylcyclooctyl]methyl]acetamide.

Molecular Properties

Compound Name2-(2-amino-6-oxo-1H-pyrimidin-5-yl)-N-[[(1R,3R,5R)-5-hydroxy-1-methyl-3-phenylcyclooctyl]methyl]acetamide
PubChem CID110074299
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Name2-(2-amino-6-oxo-1H-pyrimidin-5-yl)-N-[[(1R,3R,5R)-5-hydroxy-1-methyl-3-phenylcyclooctyl]methyl]acetamide
SMILESC[C@@]1(CNC(=O)Cc2cnc(N)[nH]c2=O)CCC[C@@H](O)C[C@H](c2ccccc2)C1
InChIInChI=1S/C22H30N4O3/c1-22(14-25-19(28)11-17-13-24-21(23)26-20(17)29)9-5-8-18(27)10-16(12-22)15-6-3-2-4-7-15/h2-4,6-7,13,16,18,27H,5,8-12,14H2,1H3,(H,25,28)(H3,23,24,26,29)/t16-,18+,22+/m0/s1
InChIKeyBYIDDEJKPSNOTN-AQOAWAETSA-N
XLogP2.13
TPSA121.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-(2-amino-6-oxo-1H-pyrimidin-5-yl)-N-[[(1R,3R,5R)-5-hydroxy-1-methyl-3-phenylcyclooctyl]methyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-6-oxo-1H-pyrimidin-5-yl)-N-[[(1R,3R,5R)-5-hydroxy-1-methyl-3-phenylcyclooctyl]methyl]acetamide?
The IUPAC name of 2-(2-amino-6-oxo-1H-pyrimidin-5-yl)-N-[[(1R,3R,5R)-5-hydroxy-1-methyl-3-phenylcyclooctyl]methyl]acetamide (CID 110074299) is 2-(2-amino-6-oxo-1H-pyrimidin-5-yl)-N-[[(1R,3R,5R)-5-hydroxy-1-methyl-3-phenylcyclooctyl]methyl]acetamide.
What is the SMILES notation for 2-(2-amino-6-oxo-1H-pyrimidin-5-yl)-N-[[(1R,3R,5R)-5-hydroxy-1-methyl-3-phenylcyclooctyl]methyl]acetamide?
The canonical SMILES for 2-(2-amino-6-oxo-1H-pyrimidin-5-yl)-N-[[(1R,3R,5R)-5-hydroxy-1-methyl-3-phenylcyclooctyl]methyl]acetamide is C[C@@]1(CNC(=O)Cc2cnc(N)[nH]c2=O)CCC[C@@H](O)C[C@H](c2ccccc2)C1.
What is the InChIKey of 2-(2-amino-6-oxo-1H-pyrimidin-5-yl)-N-[[(1R,3R,5R)-5-hydroxy-1-methyl-3-phenylcyclooctyl]methyl]acetamide?
The InChIKey is BYIDDEJKPSNOTN-AQOAWAETSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-22(14-25-19(28)11-17-13-24-21(23)26-20(17)29)9-5-8-18(27)10-16(12-22)15-6-3-2-4-7-15/h2-4,6-7,13,16,18,27H,5,8-12,14H2,1H3,(H,25,28)(H3,23,24,26,29)/t16-,18+,22+/m0/s1.
What are the key properties of 2-(2-amino-6-oxo-1H-pyrimidin-5-yl)-N-[[(1R,3R,5R)-5-hydroxy-1-methyl-3-phenylcyclooctyl]methyl]acetamide?
2-(2-amino-6-oxo-1H-pyrimidin-5-yl)-N-[[(1R,3R,5R)-5-hydroxy-1-methyl-3-phenylcyclooctyl]methyl]acetamide has a molecular weight of 398.51 g/mol, XLogP of 2.13, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-6-oxo-1H-pyrimidin-5-yl)-N-[[(1R,3R,5R)-5-hydroxy-1-methyl-3-phenylcyclooctyl]methyl]acetamide is sourced from PubChem (CID 110074299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).