5-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-6-methyl-2-[4-[(3R)-piperidin-3-yl]piperidin-1-yl]pyrimidin-4-amine

C23H30Cl3N5 — CID 170166724

IUPAC5-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-6-methyl-2-[4-[(3R)-piperidin-3-yl]piperidin-1-yl]pyrimidin-4-amine
SMILESCc1nc(N2CCC([C@H]3CCCNC3)CC2)nc(NC(C)c2ccc(Cl)cc2Cl)c1Cl
InChIInChI=1S/C23H30Cl3N5/c1-14(19-6-5-18(24)12-20(19)25)28-22-21(26)15(2)29-23(30-22)31-10-7-16(8-11-31)17-4-3-9-27-13-17/h5-6,12,14,16-17,27H,3-4,7-11,13H2,1-2H3,(H,28,29,30)/t14?,17-/m0/s1
InChIKeyQPDPALMNYQLDFN-JRZJBTRGSA-N
MW482.89 g/mol
LogP6.13
Rot. Bonds5

About 5-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-6-methyl-2-[4-[(3R)-piperidin-3-yl]piperidin-1-yl]pyrimidin-4-amine

5-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-6-methyl-2-[4-[(3R)-piperidin-3-yl]piperidin-1-yl]pyrimidin-4-amine (PubChem CID 170166724) has the molecular formula C23H30Cl3N5 and a molecular weight of 482.89 g/mol. Its IUPAC name is 5-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-6-methyl-2-[4-[(3R)-piperidin-3-yl]piperidin-1-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-6-methyl-2-[4-[(3R)-piperidin-3-yl]piperidin-1-yl]pyrimidin-4-amine
PubChem CID170166724
Molecular FormulaC23H30Cl3N5
Molecular Weight482.89 g/mol
Exact Mass481.16
IUPAC Name5-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-6-methyl-2-[4-[(3R)-piperidin-3-yl]piperidin-1-yl]pyrimidin-4-amine
SMILESCc1nc(N2CCC([C@H]3CCCNC3)CC2)nc(NC(C)c2ccc(Cl)cc2Cl)c1Cl
InChIInChI=1S/C23H30Cl3N5/c1-14(19-6-5-18(24)12-20(19)25)28-22-21(26)15(2)29-23(30-22)31-10-7-16(8-11-31)17-4-3-9-27-13-17/h5-6,12,14,16-17,27H,3-4,7-11,13H2,1-2H3,(H,28,29,30)/t14?,17-/m0/s1
InChIKeyQPDPALMNYQLDFN-JRZJBTRGSA-N
XLogP6.13
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.89
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-6-methyl-2-[4-[(3R)-piperidin-3-yl]piperidin-1-yl]pyrimidin-4-amine?
The IUPAC name of 5-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-6-methyl-2-[4-[(3R)-piperidin-3-yl]piperidin-1-yl]pyrimidin-4-amine (CID 170166724) is 5-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-6-methyl-2-[4-[(3R)-piperidin-3-yl]piperidin-1-yl]pyrimidin-4-amine.
What is the SMILES notation for 5-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-6-methyl-2-[4-[(3R)-piperidin-3-yl]piperidin-1-yl]pyrimidin-4-amine?
The canonical SMILES for 5-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-6-methyl-2-[4-[(3R)-piperidin-3-yl]piperidin-1-yl]pyrimidin-4-amine is Cc1nc(N2CCC([C@H]3CCCNC3)CC2)nc(NC(C)c2ccc(Cl)cc2Cl)c1Cl.
What is the InChIKey of 5-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-6-methyl-2-[4-[(3R)-piperidin-3-yl]piperidin-1-yl]pyrimidin-4-amine?
The InChIKey is QPDPALMNYQLDFN-JRZJBTRGSA-N. The full InChI is InChI=1S/C23H30Cl3N5/c1-14(19-6-5-18(24)12-20(19)25)28-22-21(26)15(2)29-23(30-22)31-10-7-16(8-11-31)17-4-3-9-27-13-17/h5-6,12,14,16-17,27H,3-4,7-11,13H2,1-2H3,(H,28,29,30)/t14?,17-/m0/s1.
What are the key properties of 5-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-6-methyl-2-[4-[(3R)-piperidin-3-yl]piperidin-1-yl]pyrimidin-4-amine?
5-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-6-methyl-2-[4-[(3R)-piperidin-3-yl]piperidin-1-yl]pyrimidin-4-amine has a molecular weight of 482.89 g/mol, XLogP of 6.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-6-methyl-2-[4-[(3R)-piperidin-3-yl]piperidin-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 170166724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).