5-chloro-6-ethyl-N-[1-[4-(4-fluorophenoxy)phenyl]propyl]pyrimidin-4-amine;hydrochloride

C21H22Cl2FN3O — CID 19869650

IUPAC5-chloro-6-ethyl-N-[1-[4-(4-fluorophenoxy)phenyl]propyl]pyrimidin-4-amine;hydrochloride
SMILESCCc1ncnc(NC(CC)c2ccc(Oc3ccc(F)cc3)cc2)c1Cl.Cl
InChIInChI=1S/C21H21ClFN3O.ClH/c1-3-18(26-21-20(22)19(4-2)24-13-25-21)14-5-9-16(10-6-14)27-17-11-7-15(23)8-12-17;/h5-13,18H,3-4H2,1-2H3,(H,24,25,26);1H
InChIKeyLPGCFYGICJBFTK-UHFFFAOYSA-N
MW422.33 g/mol
LogP6.61
Rot. Bonds7

About 5-chloro-6-ethyl-N-[1-[4-(4-fluorophenoxy)phenyl]propyl]pyrimidin-4-amine;hydrochloride

5-chloro-6-ethyl-N-[1-[4-(4-fluorophenoxy)phenyl]propyl]pyrimidin-4-amine;hydrochloride (PubChem CID 19869650) has the molecular formula C21H22Cl2FN3O and a molecular weight of 422.33 g/mol. Its IUPAC name is 5-chloro-6-ethyl-N-[1-[4-(4-fluorophenoxy)phenyl]propyl]pyrimidin-4-amine;hydrochloride.

Molecular Properties

Compound Name5-chloro-6-ethyl-N-[1-[4-(4-fluorophenoxy)phenyl]propyl]pyrimidin-4-amine;hydrochloride
PubChem CID19869650
Molecular FormulaC21H22Cl2FN3O
Molecular Weight422.33 g/mol
Exact Mass421.11
IUPAC Name5-chloro-6-ethyl-N-[1-[4-(4-fluorophenoxy)phenyl]propyl]pyrimidin-4-amine;hydrochloride
SMILESCCc1ncnc(NC(CC)c2ccc(Oc3ccc(F)cc3)cc2)c1Cl.Cl
InChIInChI=1S/C21H21ClFN3O.ClH/c1-3-18(26-21-20(22)19(4-2)24-13-25-21)14-5-9-16(10-6-14)27-17-11-7-15(23)8-12-17;/h5-13,18H,3-4H2,1-2H3,(H,24,25,26);1H
InChIKeyLPGCFYGICJBFTK-UHFFFAOYSA-N
XLogP6.61
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.33
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Pyrimidifen
CID 6451139
Ethylaminopyrimidine derivative 1
CID 44203832
6-(4-Methoxyphenyl)-N~4~-Octylpyrimidine-2,4-Diamine
CID 75815438
5-(3-Chlorophenyl)-6-(4-phenoxybutyl)pyrimidine-2,4-diamine;hydrochloride
CID 155557612
N-(4-fluorophenyl)-6-(2-methoxyphenyl)pyrimidin-4-amine
CID 3234968
(S)-6-Chloro-5-(2,6-difluoro-4-(3-(methylamino)propoxy)phenyl)-2-(pyridin-2-yl)-N-(1,1,1-trifluoropropan-2-yl)pyrimidin-4-amine
CID 11397947
6-chloro-5-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-2-pyridin-2-yl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine;hydrochloride
CID 25211683
2-[[6-(4-Methoxyphenyl)pyrimidin-4-yl]amino]-1-phenylethanol
CID 44204428
(1R)-2-[[6-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-yl]amino]-1-phenylethanol
CID 44204720
N4-[2-(4-Fluorophenoxy)ethyl]-N6-[(1S)-(1-phenylethyl)]pyrimidine-4,6-diamine
CID 44393171
(1R)-2-[[6-(4-ethoxy-3-fluorophenyl)pyrimidin-4-yl]amino]-1-phenylethanol
CID 57918516
2-[[6-(4-Ethoxyphenyl)pyrimidin-4-yl]amino]-1-phenylethanol
CID 57918567

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-ethyl-N-[1-[4-(4-fluorophenoxy)phenyl]propyl]pyrimidin-4-amine;hydrochloride?
The IUPAC name of 5-chloro-6-ethyl-N-[1-[4-(4-fluorophenoxy)phenyl]propyl]pyrimidin-4-amine;hydrochloride (CID 19869650) is 5-chloro-6-ethyl-N-[1-[4-(4-fluorophenoxy)phenyl]propyl]pyrimidin-4-amine;hydrochloride.
What is the SMILES notation for 5-chloro-6-ethyl-N-[1-[4-(4-fluorophenoxy)phenyl]propyl]pyrimidin-4-amine;hydrochloride?
The canonical SMILES for 5-chloro-6-ethyl-N-[1-[4-(4-fluorophenoxy)phenyl]propyl]pyrimidin-4-amine;hydrochloride is CCc1ncnc(NC(CC)c2ccc(Oc3ccc(F)cc3)cc2)c1Cl.Cl.
What is the InChIKey of 5-chloro-6-ethyl-N-[1-[4-(4-fluorophenoxy)phenyl]propyl]pyrimidin-4-amine;hydrochloride?
The InChIKey is LPGCFYGICJBFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN3O.ClH/c1-3-18(26-21-20(22)19(4-2)24-13-25-21)14-5-9-16(10-6-14)27-17-11-7-15(23)8-12-17;/h5-13,18H,3-4H2,1-2H3,(H,24,25,26);1H.
What are the key properties of 5-chloro-6-ethyl-N-[1-[4-(4-fluorophenoxy)phenyl]propyl]pyrimidin-4-amine;hydrochloride?
5-chloro-6-ethyl-N-[1-[4-(4-fluorophenoxy)phenyl]propyl]pyrimidin-4-amine;hydrochloride has a molecular weight of 422.33 g/mol, XLogP of 6.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-ethyl-N-[1-[4-(4-fluorophenoxy)phenyl]propyl]pyrimidin-4-amine;hydrochloride is sourced from PubChem (CID 19869650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).