[(3S)-1-[2-(4-fluoroanilino)-6-propylpyrimidin-4-yl]pyrrolidin-3-yl]carbamic acid

C18H22FN5O2 — CID 121332247

IUPAC[(3S)-1-[2-(4-fluoroanilino)-6-propylpyrimidin-4-yl]pyrrolidin-3-yl]carbamic acid
SMILESCCCc1cc(N2CC[C@H](NC(=O)O)C2)nc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C18H22FN5O2/c1-2-3-14-10-16(24-9-8-15(11-24)22-18(25)26)23-17(21-14)20-13-6-4-12(19)5-7-13/h4-7,10,15,22H,2-3,8-9,11H2,1H3,(H,25,26)(H,20,21,23)/t15-/m0/s1
InChIKeyKGRTVAODEUPLCD-HNNXBMFYSA-N
MW359.41 g/mol
LogP3.16
Rot. Bonds6

About [(3S)-1-[2-(4-fluoroanilino)-6-propylpyrimidin-4-yl]pyrrolidin-3-yl]carbamic acid

[(3S)-1-[2-(4-fluoroanilino)-6-propylpyrimidin-4-yl]pyrrolidin-3-yl]carbamic acid (PubChem CID 121332247) has the molecular formula C18H22FN5O2 and a molecular weight of 359.41 g/mol. Its IUPAC name is [(3S)-1-[2-(4-fluoroanilino)-6-propylpyrimidin-4-yl]pyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3S)-1-[2-(4-fluoroanilino)-6-propylpyrimidin-4-yl]pyrrolidin-3-yl]carbamic acid
PubChem CID121332247
Molecular FormulaC18H22FN5O2
Molecular Weight359.41 g/mol
Exact Mass359.18
IUPAC Name[(3S)-1-[2-(4-fluoroanilino)-6-propylpyrimidin-4-yl]pyrrolidin-3-yl]carbamic acid
SMILESCCCc1cc(N2CC[C@H](NC(=O)O)C2)nc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C18H22FN5O2/c1-2-3-14-10-16(24-9-8-15(11-24)22-18(25)26)23-17(21-14)20-13-6-4-12(19)5-7-13/h4-7,10,15,22H,2-3,8-9,11H2,1H3,(H,25,26)(H,20,21,23)/t15-/m0/s1
InChIKeyKGRTVAODEUPLCD-HNNXBMFYSA-N
XLogP3.16
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3S)-1-[2-(4-fluoro-3-hydroxyanilino)-6-propylpyrimidin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride
CID 142767264
[1-[6-butyl-2-(3-cyano-4-methylanilino)pyrimidin-4-yl]pyrrolidin-3-yl]carbamic acid
CID 121332331
1-[2-(4-fluoroanilino)-6-propylpyrimidin-4-yl]piperidine-2-carboxylic acid
CID 121292863
N-[1-[2-(4-fluoro-3-nitroanilino)-6-propylpyrimidin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride
CID 121332240
N-[(3S)-1-[2-(4-chloro-3-hydroxyanilino)-6-propylpyrimidin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride
CID 121332116
N-[1-[2-[4-fluoro-3-(trifluoromethyl)anilino]-6-propylpyrimidin-4-yl]piperidin-3-yl]acetamide;hydrochloride
CID 121292682
N-[4-[3-(methylamino)pyrrolidin-1-yl]-6-propylpyrimidin-2-yl]-1H-indol-6-amine;hydrochloride
CID 121332188
2-methyl-5-[[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-6-propylpyrimidin-2-yl]amino]benzonitrile;hydrochloride
CID 121332321
4-methyl-1-N-[4-[(3R)-3-(methylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]benzene-1,3-diamine;dihydrochloride
CID 121292844
N-[1-[2-(4-amino-3-cyanoanilino)-6-butylpyrimidin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride
CID 121332227
N-[(3S)-1-[2-(3-cyano-4-methylanilino)-6-propylpyrimidin-4-yl]pyrrolidin-3-yl]methanesulfonamide;hydrochloride
CID 121332102
4-[(3R)-3-(methylamino)piperidin-1-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-6-propylpyrimidin-2-amine;dihydrochloride
CID 121292861

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[2-(4-fluoroanilino)-6-propylpyrimidin-4-yl]pyrrolidin-3-yl]carbamic acid?
The IUPAC name of [(3S)-1-[2-(4-fluoroanilino)-6-propylpyrimidin-4-yl]pyrrolidin-3-yl]carbamic acid (CID 121332247) is [(3S)-1-[2-(4-fluoroanilino)-6-propylpyrimidin-4-yl]pyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for [(3S)-1-[2-(4-fluoroanilino)-6-propylpyrimidin-4-yl]pyrrolidin-3-yl]carbamic acid?
The canonical SMILES for [(3S)-1-[2-(4-fluoroanilino)-6-propylpyrimidin-4-yl]pyrrolidin-3-yl]carbamic acid is CCCc1cc(N2CC[C@H](NC(=O)O)C2)nc(Nc2ccc(F)cc2)n1.
What is the InChIKey of [(3S)-1-[2-(4-fluoroanilino)-6-propylpyrimidin-4-yl]pyrrolidin-3-yl]carbamic acid?
The InChIKey is KGRTVAODEUPLCD-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H22FN5O2/c1-2-3-14-10-16(24-9-8-15(11-24)22-18(25)26)23-17(21-14)20-13-6-4-12(19)5-7-13/h4-7,10,15,22H,2-3,8-9,11H2,1H3,(H,25,26)(H,20,21,23)/t15-/m0/s1.
What are the key properties of [(3S)-1-[2-(4-fluoroanilino)-6-propylpyrimidin-4-yl]pyrrolidin-3-yl]carbamic acid?
[(3S)-1-[2-(4-fluoroanilino)-6-propylpyrimidin-4-yl]pyrrolidin-3-yl]carbamic acid has a molecular weight of 359.41 g/mol, XLogP of 3.16, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[2-(4-fluoroanilino)-6-propylpyrimidin-4-yl]pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 121332247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).