5-chloro-4-phenoxy-N-pyrrolidin-3-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid

C16H16ClF3N4O3 — CID 175115468

IUPAC5-chloro-4-phenoxy-N-pyrrolidin-3-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESClc1cnc(NC2CCNC2)nc1Oc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H15ClN4O.C2HF3O2/c15-12-9-17-14(18-10-6-7-16-8-10)19-13(12)20-11-4-2-1-3-5-11;3-2(4,5)1(6)7/h1-5,9-10,16H,6-8H2,(H,17,18,19);(H,6,7)
InChIKeyGAMNMQGZAUYDDK-UHFFFAOYSA-N
MW404.78 g/mol
LogP3.33
Rot. Bonds4

About 5-chloro-4-phenoxy-N-pyrrolidin-3-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid

5-chloro-4-phenoxy-N-pyrrolidin-3-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 175115468) has the molecular formula C16H16ClF3N4O3 and a molecular weight of 404.78 g/mol. Its IUPAC name is 5-chloro-4-phenoxy-N-pyrrolidin-3-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-chloro-4-phenoxy-N-pyrrolidin-3-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID175115468
Molecular FormulaC16H16ClF3N4O3
Molecular Weight404.78 g/mol
Exact Mass404.09
IUPAC Name5-chloro-4-phenoxy-N-pyrrolidin-3-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESClc1cnc(NC2CCNC2)nc1Oc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H15ClN4O.C2HF3O2/c15-12-9-17-14(18-10-6-7-16-8-10)19-13(12)20-11-4-2-1-3-5-11;3-2(4,5)1(6)7/h1-5,9-10,16H,6-8H2,(H,17,18,19);(H,6,7)
InChIKeyGAMNMQGZAUYDDK-UHFFFAOYSA-N
XLogP3.33
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.78
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-methoxy-2-[[(3R)-pyrrolidin-3-yl]amino]pyrimidine-5-carbonitrile;2,2,2-trifluoroacetic acid
CID 172726337
5-chloro-4-N-methyl-2-N-pyrrolidin-3-ylpyrimidine-2,4-diamine
CID 175114467
N-[(3R)-pyrrolidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 125498682
[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidin-1-yl]-[5-(methylamino)-2-pyridinyl]methanone;2,2,2-trifluoroacetic acid
CID 175763507
4-methyl-N-pyrrolidin-3-ylisoquinolin-5-amine;bis(2,2,2-trifluoroacetic acid)
CID 117073213
4-[4-[4-[(2-chlorophenyl)methylsulfonylmethyl]-3-fluorophenoxy]-1,3-thiazol-5-yl]-N-cyclohexylpyrimidin-2-amine;4-[4-[4-[(2-chlorophenyl)methylsulfonylmethyl]-3-fluorophenoxy]-1,3-thiazol-5-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 158428605
5-chloro-4-(3-phenylphenyl)-N-piperidin-4-ylpyrimidin-2-amine
CID 172591502
6-(4-methylpiperazin-1-yl)-4-N-pyrrolidin-3-yl-2-N-[(3R)-pyrrolidin-3-yl]-1,3,5-triazine-2,4-diamine;2,2,2-trifluoroacetic acid
CID 67022898
8-(2-chlorophenyl)-9-pyrrolidin-3-ylpurin-2-amine;2,2,2-trifluoroacetic acid
CID 175734843
8-fluoro-N-[(3R)-pyrrolidin-3-yl]quinazolin-2-amine
CID 148694328
1-[4-[(5-chloro-4-pyrrolidin-3-ylpyrimidin-2-yl)amino]piperidin-1-yl]ethanone
CID 172590692
N-[3-[5-chloro-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]-2,2-difluorocyclopropane-1-carboxamide
CID 170552962

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-phenoxy-N-pyrrolidin-3-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-chloro-4-phenoxy-N-pyrrolidin-3-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid (CID 175115468) is 5-chloro-4-phenoxy-N-pyrrolidin-3-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-chloro-4-phenoxy-N-pyrrolidin-3-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-chloro-4-phenoxy-N-pyrrolidin-3-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid is Clc1cnc(NC2CCNC2)nc1Oc1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-chloro-4-phenoxy-N-pyrrolidin-3-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is GAMNMQGZAUYDDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4O.C2HF3O2/c15-12-9-17-14(18-10-6-7-16-8-10)19-13(12)20-11-4-2-1-3-5-11;3-2(4,5)1(6)7/h1-5,9-10,16H,6-8H2,(H,17,18,19);(H,6,7).
What are the key properties of 5-chloro-4-phenoxy-N-pyrrolidin-3-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid?
5-chloro-4-phenoxy-N-pyrrolidin-3-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 404.78 g/mol, XLogP of 3.33, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-phenoxy-N-pyrrolidin-3-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175115468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).