2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-4-propan-2-ylpyrimidine-5-carboxylic acid

C15H21N3O2 — CID 58168761

IUPAC2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-4-propan-2-ylpyrimidine-5-carboxylic acid
SMILESCC(C)c1nc(N[C@@H]2C[C@@H]3CC[C@H]2C3)ncc1C(=O)O
InChIInChI=1S/C15H21N3O2/c1-8(2)13-11(14(19)20)7-16-15(18-13)17-12-6-9-3-4-10(12)5-9/h7-10,12H,3-6H2,1-2H3,(H,19,20)(H,16,17,18)/t9-,10+,12-/m1/s1
InChIKeyMYXBQSDJLDGAPX-JFGNBEQYSA-N
MW275.35 g/mol
LogP2.90
Rot. Bonds4

About 2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-4-propan-2-ylpyrimidine-5-carboxylic acid

2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-4-propan-2-ylpyrimidine-5-carboxylic acid (PubChem CID 58168761) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-4-propan-2-ylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-4-propan-2-ylpyrimidine-5-carboxylic acid
PubChem CID58168761
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-4-propan-2-ylpyrimidine-5-carboxylic acid
SMILESCC(C)c1nc(N[C@@H]2C[C@@H]3CC[C@H]2C3)ncc1C(=O)O
InChIInChI=1S/C15H21N3O2/c1-8(2)13-11(14(19)20)7-16-15(18-13)17-12-6-9-3-4-10(12)5-9/h7-10,12H,3-6H2,1-2H3,(H,19,20)(H,16,17,18)/t9-,10+,12-/m1/s1
InChIKeyMYXBQSDJLDGAPX-JFGNBEQYSA-N
XLogP2.90
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-4-propan-2-ylpyrimidine-5-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

[2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-4-propan-2-ylpyrimidin-5-yl]-(1,1-dihydroxy-1,4-thiazinan-4-yl)methanone
CID 66720311
methyl 2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-4-tert-butylpyrimidine-5-carboxylate
CID 58168855
[2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-4-tert-butylpyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 58168978
[2-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 58168927
2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-6-chloro-1H-benzimidazole-5-carboxylic acid
CID 68712630
4-methyl-2-[(2-methylcyclopentyl)amino]pyrimidine-5-carboxylic acid
CID 83181541
4-propan-2-yl-2-(thian-2-yl)pyrimidine-5-carboxylic acid
CID 80638062
4-amino-2-(cyclopropylamino)pyrimidine-5-carboxylic acid
CID 116640912
N-(2-bicyclo[2.2.1]heptanyl)-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine
CID 58227148
4-(difluoromethyl)-2-(methylamino)pyrimidine-5-carboxylic acid
CID 62892836
N-(2-bicyclo[2.2.1]heptanyl)-4,6-dimethoxypyrimidin-2-amine
CID 115355152
2-[(3,4-dimethoxyphenyl)methylamino]-4-propan-2-ylpyrimidine-5-carboxylic acid
CID 91915946

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-4-propan-2-ylpyrimidine-5-carboxylic acid?
The IUPAC name of 2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-4-propan-2-ylpyrimidine-5-carboxylic acid (CID 58168761) is 2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-4-propan-2-ylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-4-propan-2-ylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-4-propan-2-ylpyrimidine-5-carboxylic acid is CC(C)c1nc(N[C@@H]2C[C@@H]3CC[C@H]2C3)ncc1C(=O)O.
What is the InChIKey of 2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-4-propan-2-ylpyrimidine-5-carboxylic acid?
The InChIKey is MYXBQSDJLDGAPX-JFGNBEQYSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-8(2)13-11(14(19)20)7-16-15(18-13)17-12-6-9-3-4-10(12)5-9/h7-10,12H,3-6H2,1-2H3,(H,19,20)(H,16,17,18)/t9-,10+,12-/m1/s1.
What are the key properties of 2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-4-propan-2-ylpyrimidine-5-carboxylic acid?
2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-4-propan-2-ylpyrimidine-5-carboxylic acid has a molecular weight of 275.35 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-4-propan-2-ylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 58168761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).