N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-N'-[2-(methylsulfanylmethyl)pyrimidin-4-yl]ethane-1,2-diamine

C20H27Cl2N5S — CID 20794187

IUPACN-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-N'-[2-(methylsulfanylmethyl)pyrimidin-4-yl]ethane-1,2-diamine
SMILESCSCc1nccc(NCCNC2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)n1
InChIInChI=1S/C20H27Cl2N5S/c1-28-14-20-24-7-4-19(26-20)25-9-8-23-16-5-10-27(11-6-16)13-15-2-3-17(21)18(22)12-15/h2-4,7,12,16,23H,5-6,8-11,13-14H2,1H3,(H,24,25,26)
InChIKeyGUJXPNCOBVPFRN-UHFFFAOYSA-N
MW440.44 g/mol
LogP4.31
Rot. Bonds9

About N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-N'-[2-(methylsulfanylmethyl)pyrimidin-4-yl]ethane-1,2-diamine

N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-N'-[2-(methylsulfanylmethyl)pyrimidin-4-yl]ethane-1,2-diamine (PubChem CID 20794187) has the molecular formula C20H27Cl2N5S and a molecular weight of 440.44 g/mol. Its IUPAC name is N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-N'-[2-(methylsulfanylmethyl)pyrimidin-4-yl]ethane-1,2-diamine.

Molecular Properties

Compound NameN-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-N'-[2-(methylsulfanylmethyl)pyrimidin-4-yl]ethane-1,2-diamine
PubChem CID20794187
Molecular FormulaC20H27Cl2N5S
Molecular Weight440.44 g/mol
Exact Mass439.14
IUPAC NameN-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-N'-[2-(methylsulfanylmethyl)pyrimidin-4-yl]ethane-1,2-diamine
SMILESCSCc1nccc(NCCNC2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)n1
InChIInChI=1S/C20H27Cl2N5S/c1-28-14-20-24-7-4-19(26-20)25-9-8-23-16-5-10-27(11-6-16)13-15-2-3-17(21)18(22)12-15/h2-4,7,12,16,23H,5-6,8-11,13-14H2,1H3,(H,24,25,26)
InChIKeyGUJXPNCOBVPFRN-UHFFFAOYSA-N
XLogP4.31
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.44
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]ethyl]-6-methylpyrimidine-2,4-diamine
CID 22396225
1-[(3,4-dichlorophenyl)methyl]-4-methylpiperidine
CID 22197662
4-[[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]methyl]benzoic acid
CID 122031321
1-[(3,4-dichlorophenyl)methyl]-N-[(1-methylindol-2-yl)methyl]piperidin-4-amine
CID 10135726
[2-chloro-6-[[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]amino]-4-pyridinyl]methanol
CID 24855125
2-N-(1-benzylpiperidin-4-yl)-4-N-[(4-chlorophenyl)methyl]pyrimidine-2,4-diamine
CID 70694566
1-[(3,4-dichlorophenyl)methyl]-4-propylpiperidine
CID 144996291
2-N-(1-benzylpiperidin-4-yl)-4-N-[2-[di(propan-2-yl)amino]ethyl]pyrimidine-2,4-diamine
CID 117078917
N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-2-methoxyacetamide
CID 86993237
(2R)-2-amino-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]propanamide;dihydrochloride
CID 119883495
N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-N'-pyridin-2-ylbutanediamide
CID 20794188
1-[(3-chlorophenyl)methyl]-N-propylpiperidin-4-amine
CID 62538948

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-N'-[2-(methylsulfanylmethyl)pyrimidin-4-yl]ethane-1,2-diamine?
The IUPAC name of N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-N'-[2-(methylsulfanylmethyl)pyrimidin-4-yl]ethane-1,2-diamine (CID 20794187) is N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-N'-[2-(methylsulfanylmethyl)pyrimidin-4-yl]ethane-1,2-diamine.
What is the SMILES notation for N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-N'-[2-(methylsulfanylmethyl)pyrimidin-4-yl]ethane-1,2-diamine?
The canonical SMILES for N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-N'-[2-(methylsulfanylmethyl)pyrimidin-4-yl]ethane-1,2-diamine is CSCc1nccc(NCCNC2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)n1.
What is the InChIKey of N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-N'-[2-(methylsulfanylmethyl)pyrimidin-4-yl]ethane-1,2-diamine?
The InChIKey is GUJXPNCOBVPFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27Cl2N5S/c1-28-14-20-24-7-4-19(26-20)25-9-8-23-16-5-10-27(11-6-16)13-15-2-3-17(21)18(22)12-15/h2-4,7,12,16,23H,5-6,8-11,13-14H2,1H3,(H,24,25,26).
What are the key properties of N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-N'-[2-(methylsulfanylmethyl)pyrimidin-4-yl]ethane-1,2-diamine?
N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-N'-[2-(methylsulfanylmethyl)pyrimidin-4-yl]ethane-1,2-diamine has a molecular weight of 440.44 g/mol, XLogP of 4.31, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-N'-[2-(methylsulfanylmethyl)pyrimidin-4-yl]ethane-1,2-diamine is sourced from PubChem (CID 20794187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).