4-[(4-hydroxycyclohexyl)amino]-N-[4-(4-methylpiperazin-1-yl)phenyl]-6-oxo-1H-pyrimidine-5-carboxamide

C22H30N6O3 — CID 171622536

IUPAC4-[(4-hydroxycyclohexyl)amino]-N-[4-(4-methylpiperazin-1-yl)phenyl]-6-oxo-1H-pyrimidine-5-carboxamide
SMILESCN1CCN(c2ccc(NC(=O)c3c(NC4CCC(O)CC4)nc[nH]c3=O)cc2)CC1
InChIInChI=1S/C22H30N6O3/c1-27-10-12-28(13-11-27)17-6-2-16(3-7-17)26-22(31)19-20(23-14-24-21(19)30)25-15-4-8-18(29)9-5-15/h2-3,6-7,14-15,18,29H,4-5,8-13H2,1H3,(H,26,31)(H2,23,24,25,30)
InChIKeyUWIDZOGPJUOFOD-UHFFFAOYSA-N
MW426.52 g/mol
LogP1.49
Rot. Bonds5

About 4-[(4-hydroxycyclohexyl)amino]-N-[4-(4-methylpiperazin-1-yl)phenyl]-6-oxo-1H-pyrimidine-5-carboxamide

4-[(4-hydroxycyclohexyl)amino]-N-[4-(4-methylpiperazin-1-yl)phenyl]-6-oxo-1H-pyrimidine-5-carboxamide (PubChem CID 171622536) has the molecular formula C22H30N6O3 and a molecular weight of 426.52 g/mol. Its IUPAC name is 4-[(4-hydroxycyclohexyl)amino]-N-[4-(4-methylpiperazin-1-yl)phenyl]-6-oxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[(4-hydroxycyclohexyl)amino]-N-[4-(4-methylpiperazin-1-yl)phenyl]-6-oxo-1H-pyrimidine-5-carboxamide
PubChem CID171622536
Molecular FormulaC22H30N6O3
Molecular Weight426.52 g/mol
Exact Mass426.24
IUPAC Name4-[(4-hydroxycyclohexyl)amino]-N-[4-(4-methylpiperazin-1-yl)phenyl]-6-oxo-1H-pyrimidine-5-carboxamide
SMILESCN1CCN(c2ccc(NC(=O)c3c(NC4CCC(O)CC4)nc[nH]c3=O)cc2)CC1
InChIInChI=1S/C22H30N6O3/c1-27-10-12-28(13-11-27)17-6-2-16(3-7-17)26-22(31)19-20(23-14-24-21(19)30)25-15-4-8-18(29)9-5-15/h2-3,6-7,14-15,18,29H,4-5,8-13H2,1H3,(H,26,31)(H2,23,24,25,30)
InChIKeyUWIDZOGPJUOFOD-UHFFFAOYSA-N
XLogP1.49
TPSA113.59 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 51.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-[[4-(dimethylamino)cyclohexyl]amino]-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide
CID 171622618
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-4-[(1-phenylpiperidin-4-yl)amino]-1H-pyridine-3-carboxamide
CID 171622753
4-amino-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide
CID 127030119
4-(cyclopropylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyridine-2-carboxamide
CID 109202033
6-(cyclopropylamino)-2-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4-carboxamide
CID 109360922
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-4-phenyl-1H-pyridine-3-carboxamide
CID 110650851
4-[(4-hydroxycyclohexyl)amino]-2-[4-(4-methylpiperazin-1-yl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-3-one
CID 171622770
N-[4-(4-methylpiperazin-1-yl)phenyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 110862549
4-[(4,8-dimethyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)amino]-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide
CID 171622754
N-cyclopentyl-N'-[4-(4-methylpiperazin-1-yl)phenyl]oxamide
CID 108505990
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-4-[(1-oxo-2H-isoquinolin-6-yl)amino]-1H-pyridine-3-carboxamide
CID 171622477
4-[[2-[4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 156905925

Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxycyclohexyl)amino]-N-[4-(4-methylpiperazin-1-yl)phenyl]-6-oxo-1H-pyrimidine-5-carboxamide?
The IUPAC name of 4-[(4-hydroxycyclohexyl)amino]-N-[4-(4-methylpiperazin-1-yl)phenyl]-6-oxo-1H-pyrimidine-5-carboxamide (CID 171622536) is 4-[(4-hydroxycyclohexyl)amino]-N-[4-(4-methylpiperazin-1-yl)phenyl]-6-oxo-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[(4-hydroxycyclohexyl)amino]-N-[4-(4-methylpiperazin-1-yl)phenyl]-6-oxo-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 4-[(4-hydroxycyclohexyl)amino]-N-[4-(4-methylpiperazin-1-yl)phenyl]-6-oxo-1H-pyrimidine-5-carboxamide is CN1CCN(c2ccc(NC(=O)c3c(NC4CCC(O)CC4)nc[nH]c3=O)cc2)CC1.
What is the InChIKey of 4-[(4-hydroxycyclohexyl)amino]-N-[4-(4-methylpiperazin-1-yl)phenyl]-6-oxo-1H-pyrimidine-5-carboxamide?
The InChIKey is UWIDZOGPJUOFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O3/c1-27-10-12-28(13-11-27)17-6-2-16(3-7-17)26-22(31)19-20(23-14-24-21(19)30)25-15-4-8-18(29)9-5-15/h2-3,6-7,14-15,18,29H,4-5,8-13H2,1H3,(H,26,31)(H2,23,24,25,30).
What are the key properties of 4-[(4-hydroxycyclohexyl)amino]-N-[4-(4-methylpiperazin-1-yl)phenyl]-6-oxo-1H-pyrimidine-5-carboxamide?
4-[(4-hydroxycyclohexyl)amino]-N-[4-(4-methylpiperazin-1-yl)phenyl]-6-oxo-1H-pyrimidine-5-carboxamide has a molecular weight of 426.52 g/mol, XLogP of 1.49, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxycyclohexyl)amino]-N-[4-(4-methylpiperazin-1-yl)phenyl]-6-oxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 171622536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).