4-[[(9R)-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl]amino]pyrimidine-5-carboxylic acid

C20H23N5O2 — CID 98842200

IUPAC4-[[(9R)-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl]amino]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cncnc1N[C@@H]1C2CN3CCN(C2)CC1(c1ccccc1)C3
InChIInChI=1S/C20H23N5O2/c26-19(27)16-8-21-13-22-18(16)23-17-14-9-24-6-7-25(10-14)12-20(17,11-24)15-4-2-1-3-5-15/h1-5,8,13-14,17H,6-7,9-12H2,(H,26,27)(H,21,22,23)/t14?,17-,20?/m1/s1
InChIKeyNZNAPCGABLMDBP-GBXVCHKXSA-N
MW365.44 g/mol
LogP1.15
Rot. Bonds4

About 4-[[(9R)-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl]amino]pyrimidine-5-carboxylic acid

4-[[(9R)-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl]amino]pyrimidine-5-carboxylic acid (PubChem CID 98842200) has the molecular formula C20H23N5O2 and a molecular weight of 365.44 g/mol. Its IUPAC name is 4-[[(9R)-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl]amino]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[[(9R)-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl]amino]pyrimidine-5-carboxylic acid
PubChem CID98842200
Molecular FormulaC20H23N5O2
Molecular Weight365.44 g/mol
Exact Mass365.19
IUPAC Name4-[[(9R)-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl]amino]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cncnc1N[C@@H]1C2CN3CCN(C2)CC1(c1ccccc1)C3
InChIInChI=1S/C20H23N5O2/c26-19(27)16-8-21-13-22-18(16)23-17-14-9-24-6-7-25(10-14)12-20(17,11-24)15-4-2-1-3-5-15/h1-5,8,13-14,17H,6-7,9-12H2,(H,26,27)(H,21,22,23)/t14?,17-,20?/m1/s1
InChIKeyNZNAPCGABLMDBP-GBXVCHKXSA-N
XLogP1.15
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)-2-pyridin-3-ylacetamide
CID 131895417
N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)-2-pyridin-4-ylacetamide
CID 131946986
2-phenoxy-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)acetamide
CID 131946938
2-[4-(hydroxymethyl)phenyl]-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)acetamide
CID 131923030
3-phenoxy-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)propanamide
CID 131912111
N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)-3-(1,2,4-triazol-1-yl)propanamide
CID 118792092
4-[(2-methylcyclopropyl)amino]pyrimidine-5-carboxylic acid
CID 130484563
N-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-amine
CID 134712367
1-phenyl-N-[(2-phenylpyrimidin-5-yl)methyl]-3,6-diazatricyclo[4.3.1.13,8]undecan-9-amine
CID 131914689
2-methoxy-5-[[(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)amino]methyl]benzoic acid
CID 131907966
5-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)-1,2-oxazole-3-carboxamide
CID 131900579
N-[2-[[(9S)-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl]carbamoylamino]ethyl]acetamide
CID 126433835

Frequently Asked Questions

What is the IUPAC name of 4-[[(9R)-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl]amino]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[[(9R)-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl]amino]pyrimidine-5-carboxylic acid (CID 98842200) is 4-[[(9R)-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl]amino]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[[(9R)-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl]amino]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[[(9R)-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl]amino]pyrimidine-5-carboxylic acid is O=C(O)c1cncnc1N[C@@H]1C2CN3CCN(C2)CC1(c1ccccc1)C3.
What is the InChIKey of 4-[[(9R)-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl]amino]pyrimidine-5-carboxylic acid?
The InChIKey is NZNAPCGABLMDBP-GBXVCHKXSA-N. The full InChI is InChI=1S/C20H23N5O2/c26-19(27)16-8-21-13-22-18(16)23-17-14-9-24-6-7-25(10-14)12-20(17,11-24)15-4-2-1-3-5-15/h1-5,8,13-14,17H,6-7,9-12H2,(H,26,27)(H,21,22,23)/t14?,17-,20?/m1/s1.
What are the key properties of 4-[[(9R)-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl]amino]pyrimidine-5-carboxylic acid?
4-[[(9R)-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl]amino]pyrimidine-5-carboxylic acid has a molecular weight of 365.44 g/mol, XLogP of 1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(9R)-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl]amino]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 98842200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).