4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-fluoro-N-propylpyrimidin-2-amine

C16H25FN4 — CID 102729112

IUPAC4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-fluoro-N-propylpyrimidin-2-amine
SMILESCCCNc1ncc(F)c(N2CCC[C@H]3CCCC[C@H]32)n1
InChIInChI=1S/C16H25FN4/c1-2-9-18-16-19-11-13(17)15(20-16)21-10-5-7-12-6-3-4-8-14(12)21/h11-12,14H,2-10H2,1H3,(H,18,19,20)/t12-,14-/m1/s1
InChIKeyREXJNPZNXBRIOM-TZMCWYRMSA-N
MW292.40 g/mol
LogP3.60
Rot. Bonds4

About 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-fluoro-N-propylpyrimidin-2-amine

4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-fluoro-N-propylpyrimidin-2-amine (PubChem CID 102729112) has the molecular formula C16H25FN4 and a molecular weight of 292.40 g/mol. Its IUPAC name is 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-fluoro-N-propylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-fluoro-N-propylpyrimidin-2-amine
PubChem CID102729112
Molecular FormulaC16H25FN4
Molecular Weight292.40 g/mol
Exact Mass292.21
IUPAC Name4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-fluoro-N-propylpyrimidin-2-amine
SMILESCCCNc1ncc(F)c(N2CCC[C@H]3CCCC[C@H]32)n1
InChIInChI=1S/C16H25FN4/c1-2-9-18-16-19-11-13(17)15(20-16)21-10-5-7-12-6-3-4-8-14(12)21/h11-12,14H,2-10H2,1H3,(H,18,19,20)/t12-,14-/m1/s1
InChIKeyREXJNPZNXBRIOM-TZMCWYRMSA-N
XLogP3.60
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-fluoro-N-propylpyrimidin-2-amine with MolForge

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

Launch Full Analysis

Related Compounds

4-(2,3-dimethylpiperidin-1-yl)-5-fluoro-N-propylpyrimidin-2-amine
CID 80822054
5-fluoro-4-(2-methylazepan-1-yl)-N-propylpyrimidin-2-amine
CID 80836408
4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-fluoro-N-propylpyrimidin-2-amine
CID 115563063
4-(azocan-1-yl)-5-fluoro-N-propylpyrimidin-2-amine
CID 80764245
4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-fluoropyrimidin-2-amine
CID 80790059
4-[3-(dimethylamino)piperidin-1-yl]-5-fluoro-N-propylpyrimidin-2-amine
CID 80856544
6-(2-cyclopentylpyrrolidin-1-yl)-5-methyl-N-propylpyrimidin-4-amine
CID 80792872
5-methyl-4-(2-methylpiperidin-1-yl)-N-propylpyrimidin-2-amine
CID 80767020
[1-[2-(ethylamino)-5-fluoropyrimidin-4-yl]azepan-2-yl]methanol
CID 116640745
5-bromo-4-(2-methylpiperidin-1-yl)-N-propylpyrimidin-2-amine
CID 80766777
5-chloro-4-(2-ethylpyrrolidin-1-yl)-N-propylpyrimidin-2-amine
CID 80797010
1-[5-fluoro-2-(propylamino)pyrimidin-4-yl]piperidine-4-carboxamide
CID 80754662

Frequently Asked Questions

What is the IUPAC name of 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-fluoro-N-propylpyrimidin-2-amine?
The IUPAC name of 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-fluoro-N-propylpyrimidin-2-amine (CID 102729112) is 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-fluoro-N-propylpyrimidin-2-amine.
What is the SMILES notation for 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-fluoro-N-propylpyrimidin-2-amine?
The canonical SMILES for 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-fluoro-N-propylpyrimidin-2-amine is CCCNc1ncc(F)c(N2CCC[C@H]3CCCC[C@H]32)n1.
What is the InChIKey of 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-fluoro-N-propylpyrimidin-2-amine?
The InChIKey is REXJNPZNXBRIOM-TZMCWYRMSA-N. The full InChI is InChI=1S/C16H25FN4/c1-2-9-18-16-19-11-13(17)15(20-16)21-10-5-7-12-6-3-4-8-14(12)21/h11-12,14H,2-10H2,1H3,(H,18,19,20)/t12-,14-/m1/s1.
What are the key properties of 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-fluoro-N-propylpyrimidin-2-amine?
4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-fluoro-N-propylpyrimidin-2-amine has a molecular weight of 292.40 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-fluoro-N-propylpyrimidin-2-amine is sourced from PubChem (CID 102729112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).