4,5-dimethyl-2-[[(Z)-4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enyl]amino]-1H-pyrimidin-6-one;dihydrochloride

C22H32Cl2N4O2 — CID 135483992

IUPAC4,5-dimethyl-2-[[(Z)-4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enyl]amino]-1H-pyrimidin-6-one;dihydrochloride
SMILESCc1nc(NC/C=C\COc2cccc(CN3CCCCC3)c2)[nH]c(=O)c1C.Cl.Cl
InChIInChI=1S/C22H30N4O2.2ClH/c1-17-18(2)24-22(25-21(17)27)23-11-4-7-14-28-20-10-8-9-19(15-20)16-26-12-5-3-6-13-26;;/h4,7-10,15H,3,5-6,11-14,16H2,1-2H3,(H2,23,24,25,27);2*1H/b7-4-;;
InChIKeyNTLKFRQIRDDXCH-XIFWRFGDSA-N
MW455.43 g/mol
LogP4.26
Rot. Bonds8

About 4,5-dimethyl-2-[[(Z)-4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enyl]amino]-1H-pyrimidin-6-one;dihydrochloride

4,5-dimethyl-2-[[(Z)-4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enyl]amino]-1H-pyrimidin-6-one;dihydrochloride (PubChem CID 135483992) has the molecular formula C22H32Cl2N4O2 and a molecular weight of 455.43 g/mol. Its IUPAC name is 4,5-dimethyl-2-[[(Z)-4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enyl]amino]-1H-pyrimidin-6-one;dihydrochloride.

Molecular Properties

Compound Name4,5-dimethyl-2-[[(Z)-4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enyl]amino]-1H-pyrimidin-6-one;dihydrochloride
PubChem CID135483992
Molecular FormulaC22H32Cl2N4O2
Molecular Weight455.43 g/mol
Exact Mass454.19
IUPAC Name4,5-dimethyl-2-[[(Z)-4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enyl]amino]-1H-pyrimidin-6-one;dihydrochloride
SMILESCc1nc(NC/C=C\COc2cccc(CN3CCCCC3)c2)[nH]c(=O)c1C.Cl.Cl
InChIInChI=1S/C22H30N4O2.2ClH/c1-17-18(2)24-22(25-21(17)27)23-11-4-7-14-28-20-10-8-9-19(15-20)16-26-12-5-3-6-13-26;;/h4,7-10,15H,3,5-6,11-14,16H2,1-2H3,(H2,23,24,25,27);2*1H/b7-4-;;
InChIKeyNTLKFRQIRDDXCH-XIFWRFGDSA-N
XLogP4.26
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.43
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4,5-dimethyl-2-[[(Z)-4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enyl]amino]-1H-pyrimidin-6-one;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-[[(Z)-4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enyl]amino]-1H-pyrimidin-6-one;dihydrochloride?
The IUPAC name of 4,5-dimethyl-2-[[(Z)-4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enyl]amino]-1H-pyrimidin-6-one;dihydrochloride (CID 135483992) is 4,5-dimethyl-2-[[(Z)-4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enyl]amino]-1H-pyrimidin-6-one;dihydrochloride.
What is the SMILES notation for 4,5-dimethyl-2-[[(Z)-4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enyl]amino]-1H-pyrimidin-6-one;dihydrochloride?
The canonical SMILES for 4,5-dimethyl-2-[[(Z)-4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enyl]amino]-1H-pyrimidin-6-one;dihydrochloride is Cc1nc(NC/C=C\COc2cccc(CN3CCCCC3)c2)[nH]c(=O)c1C.Cl.Cl.
What is the InChIKey of 4,5-dimethyl-2-[[(Z)-4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enyl]amino]-1H-pyrimidin-6-one;dihydrochloride?
The InChIKey is NTLKFRQIRDDXCH-XIFWRFGDSA-N. The full InChI is InChI=1S/C22H30N4O2.2ClH/c1-17-18(2)24-22(25-21(17)27)23-11-4-7-14-28-20-10-8-9-19(15-20)16-26-12-5-3-6-13-26;;/h4,7-10,15H,3,5-6,11-14,16H2,1-2H3,(H2,23,24,25,27);2*1H/b7-4-;;.
What are the key properties of 4,5-dimethyl-2-[[(Z)-4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enyl]amino]-1H-pyrimidin-6-one;dihydrochloride?
4,5-dimethyl-2-[[(Z)-4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enyl]amino]-1H-pyrimidin-6-one;dihydrochloride has a molecular weight of 455.43 g/mol, XLogP of 4.26, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-[[(Z)-4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enyl]amino]-1H-pyrimidin-6-one;dihydrochloride is sourced from PubChem (CID 135483992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).