N-[1-[1-[6-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylacetamide

C26H36Cl2N6O2 — CID 70883222

IUPACN-[1-[1-[6-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylacetamide
SMILESCC(=O)N(C)C1CCN(C2CCN(C(=O)c3ncnc(NCC4C=C(Cl)C(Cl)=CC4)c3C)CC2)CC1
InChIInChI=1S/C26H36Cl2N6O2/c1-17-24(30-16-31-25(17)29-15-19-4-5-22(27)23(28)14-19)26(36)34-12-8-21(9-13-34)33-10-6-20(7-11-33)32(3)18(2)35/h5,14,16,19-21H,4,6-13,15H2,1-3H3,(H,29,30,31)
InChIKeyHFUXGUKJGIOJCA-UHFFFAOYSA-N
MW535.52 g/mol
LogP4.01
Rot. Bonds6

About N-[1-[1-[6-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylacetamide

N-[1-[1-[6-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylacetamide (PubChem CID 70883222) has the molecular formula C26H36Cl2N6O2 and a molecular weight of 535.52 g/mol. Its IUPAC name is N-[1-[1-[6-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[1-[1-[6-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylacetamide
PubChem CID70883222
Molecular FormulaC26H36Cl2N6O2
Molecular Weight535.52 g/mol
Exact Mass534.23
IUPAC NameN-[1-[1-[6-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylacetamide
SMILESCC(=O)N(C)C1CCN(C2CCN(C(=O)c3ncnc(NCC4C=C(Cl)C(Cl)=CC4)c3C)CC2)CC1
InChIInChI=1S/C26H36Cl2N6O2/c1-17-24(30-16-31-25(17)29-15-19-4-5-22(27)23(28)14-19)26(36)34-12-8-21(9-13-34)33-10-6-20(7-11-33)32(3)18(2)35/h5,14,16,19-21H,4,6-13,15H2,1-3H3,(H,29,30,31)
InChIKeyHFUXGUKJGIOJCA-UHFFFAOYSA-N
XLogP4.01
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.52
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[1-[1-[6-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[6-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylacetamide?
The IUPAC name of N-[1-[1-[6-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylacetamide (CID 70883222) is N-[1-[1-[6-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylacetamide.
What is the SMILES notation for N-[1-[1-[6-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylacetamide?
The canonical SMILES for N-[1-[1-[6-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylacetamide is CC(=O)N(C)C1CCN(C2CCN(C(=O)c3ncnc(NCC4C=C(Cl)C(Cl)=CC4)c3C)CC2)CC1.
What is the InChIKey of N-[1-[1-[6-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylacetamide?
The InChIKey is HFUXGUKJGIOJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36Cl2N6O2/c1-17-24(30-16-31-25(17)29-15-19-4-5-22(27)23(28)14-19)26(36)34-12-8-21(9-13-34)33-10-6-20(7-11-33)32(3)18(2)35/h5,14,16,19-21H,4,6-13,15H2,1-3H3,(H,29,30,31).
What are the key properties of N-[1-[1-[6-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylacetamide?
N-[1-[1-[6-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylacetamide has a molecular weight of 535.52 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-[6-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylacetamide is sourced from PubChem (CID 70883222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).