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

C22H31ClN4O2 — CID 135521763

IUPAC4,5-dimethyl-2-[[(Z)-4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enyl]amino]-1H-pyrimidin-6-one;hydrochloride
SMILESCc1nc(NC/C=C\COc2cccc(CN3CCCCC3)c2)[nH]c(=O)c1C.Cl
InChIInChI=1S/C22H30N4O2.ClH/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);1H/b7-4-;
InChIKeyBYSUEKDQOCICDG-ZULQGGHCSA-N
MW418.97 g/mol
LogP3.84
Rot. Bonds8

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

4,5-dimethyl-2-[[(Z)-4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enyl]amino]-1H-pyrimidin-6-one;hydrochloride (PubChem CID 135521763) has the molecular formula C22H31ClN4O2 and a molecular weight of 418.97 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;hydrochloride.

Molecular Properties

Compound Name4,5-dimethyl-2-[[(Z)-4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enyl]amino]-1H-pyrimidin-6-one;hydrochloride
PubChem CID135521763
Molecular FormulaC22H31ClN4O2
Molecular Weight418.97 g/mol
Exact Mass418.21
IUPAC Name4,5-dimethyl-2-[[(Z)-4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enyl]amino]-1H-pyrimidin-6-one;hydrochloride
SMILESCc1nc(NC/C=C\COc2cccc(CN3CCCCC3)c2)[nH]c(=O)c1C.Cl
InChIInChI=1S/C22H30N4O2.ClH/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);1H/b7-4-;
InChIKeyBYSUEKDQOCICDG-ZULQGGHCSA-N
XLogP3.84
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.97
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-Ethyl-N'-(3-(3-(piperidinomethyl)phenoxy)propyl)urea
CID 129319
6-(4-Methoxyphenyl)-2-(4-methylpiperidin-1-yl)-4-oxo-1,4-dihydropyrimidine-5-carbonitrile
CID 135476887
1-Methyl-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea
CID 14514753
4-Hydroxy-6-(4-methoxyphenyl)-2-morpholino-pyrimidine-5-carbonitrile
CID 135434911
Ign 2098
CID 135483992
1-[3-[3-(Piperidin-1-ylmethyl)phenoxy]propyl]-3-propylurea
CID 14514747
1-[3-[3-(Piperidin-1-ylmethyl)phenoxy]propyl]-3-propan-2-ylurea
CID 14514755
1-(6-Aminohexyl)-3-cyano-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]guanidine
CID 15179488
5,6-Dimethyl-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrimidine-2,4-dione
CID 118713502
2-(benzylamino)-6-(4-methoxyphenyl)-4(3H)-pyrimidinone
CID 135414572
N-[6-[[3,4-dioxo-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]cyclobuten-1-yl]amino]hexyl]-2,3-ditritiopropanamide
CID 168268857
4-Hydroxy-6-(4-methoxyphenyl)-2-(2-morpholinoethylamino)pyrimidine-5-carbonitrile
CID 135434916

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;hydrochloride?
The IUPAC name of 4,5-dimethyl-2-[[(Z)-4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enyl]amino]-1H-pyrimidin-6-one;hydrochloride (CID 135521763) is 4,5-dimethyl-2-[[(Z)-4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enyl]amino]-1H-pyrimidin-6-one;hydrochloride.
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;hydrochloride?
The canonical SMILES for 4,5-dimethyl-2-[[(Z)-4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enyl]amino]-1H-pyrimidin-6-one;hydrochloride is Cc1nc(NC/C=C\COc2cccc(CN3CCCCC3)c2)[nH]c(=O)c1C.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;hydrochloride?
The InChIKey is BYSUEKDQOCICDG-ZULQGGHCSA-N. The full InChI is InChI=1S/C22H30N4O2.ClH/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);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;hydrochloride?
4,5-dimethyl-2-[[(Z)-4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enyl]amino]-1H-pyrimidin-6-one;hydrochloride has a molecular weight of 418.97 g/mol, XLogP of 3.84, 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;hydrochloride is sourced from PubChem (CID 135521763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).