6-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-5-fluoropyrimidine-2,4-diamine

C18H22Cl2FN5O — CID 22322350

IUPAC6-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-5-fluoropyrimidine-2,4-diamine
SMILESNc1nc(N)c(F)c(CCCN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)n1
InChIInChI=1S/C18H22Cl2FN5O/c19-13-4-3-12(10-14(13)20)27-11-5-8-26(9-6-11)7-1-2-15-16(21)17(22)25-18(23)24-15/h3-4,10-11H,1-2,5-9H2,(H4,22,23,24,25)
InChIKeyBWJHVWSKVSOUIU-UHFFFAOYSA-N
MW414.31 g/mol
LogP3.56
Rot. Bonds6

About 6-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-5-fluoropyrimidine-2,4-diamine

6-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-5-fluoropyrimidine-2,4-diamine (PubChem CID 22322350) has the molecular formula C18H22Cl2FN5O and a molecular weight of 414.31 g/mol. Its IUPAC name is 6-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-5-fluoropyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-5-fluoropyrimidine-2,4-diamine
PubChem CID22322350
Molecular FormulaC18H22Cl2FN5O
Molecular Weight414.31 g/mol
Exact Mass413.12
IUPAC Name6-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-5-fluoropyrimidine-2,4-diamine
SMILESNc1nc(N)c(F)c(CCCN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)n1
InChIInChI=1S/C18H22Cl2FN5O/c19-13-4-3-12(10-14(13)20)27-11-5-8-26(9-6-11)7-1-2-15-16(21)17(22)25-18(23)24-15/h3-4,10-11H,1-2,5-9H2,(H4,22,23,24,25)
InChIKeyBWJHVWSKVSOUIU-UHFFFAOYSA-N
XLogP3.56
TPSA90.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.31
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3,4-Dichlorophenoxy)-3-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]propan-2-ol
CID 2796061
Pyrimidine, 2-((m-chlorophenoxy)methyl)-4-(diethylamino)-6-methyl-, hydrochloride
CID 3025157
(2S)-1-(3,4-dichlorophenoxy)-3-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]propan-2-ol
CID 25769104
(trans-3-{6-[4-(3-Chlorophenoxy)piperidin-1-yl]pyrimidin-4-yl}cyclobutyl)amine
CID 91768299
N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-amine
CID 22322236
N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 22322334
N-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 22322402
2-N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-5-fluoropyrimidine-2,4-diamine
CID 23562945
2-Chloro-4-[3-(4-fluorophenoxy)piperidin-1-yl]-6-methylpyrimidine
CID 142721422
2-Chloro-4-[4-(3,4-difluorophenoxy)piperidin-1-yl]-6-methylpyrimidine
CID 176412137
2-[(3-chlorophenoxy)methyl]-N,N-diethyl-6-methylpyrimidin-4-amine
CID 3025158
(2R)-1-(3,4-dichlorophenoxy)-3-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]propan-2-ol
CID 25769102

Frequently Asked Questions

What is the IUPAC name of 6-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-5-fluoropyrimidine-2,4-diamine?
The IUPAC name of 6-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-5-fluoropyrimidine-2,4-diamine (CID 22322350) is 6-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-5-fluoropyrimidine-2,4-diamine.
What is the SMILES notation for 6-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-5-fluoropyrimidine-2,4-diamine?
The canonical SMILES for 6-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-5-fluoropyrimidine-2,4-diamine is Nc1nc(N)c(F)c(CCCN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)n1.
What is the InChIKey of 6-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-5-fluoropyrimidine-2,4-diamine?
The InChIKey is BWJHVWSKVSOUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Cl2FN5O/c19-13-4-3-12(10-14(13)20)27-11-5-8-26(9-6-11)7-1-2-15-16(21)17(22)25-18(23)24-15/h3-4,10-11H,1-2,5-9H2,(H4,22,23,24,25).
What are the key properties of 6-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-5-fluoropyrimidine-2,4-diamine?
6-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-5-fluoropyrimidine-2,4-diamine has a molecular weight of 414.31 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-5-fluoropyrimidine-2,4-diamine is sourced from PubChem (CID 22322350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).