N-[2-[(2-chlorophenyl)methylamino]-4-[[4-[(dimethylamino)methyl]cyclohexyl]methylamino]pyrimidin-5-yl]-N-oxidohydroxylamine

C21H30ClN6O2- — CID 163685019

IUPACN-[2-[(2-chlorophenyl)methylamino]-4-[[4-[(dimethylamino)methyl]cyclohexyl]methylamino]pyrimidin-5-yl]-N-oxidohydroxylamine
SMILESCN(C)CC1CCC(CNc2nc(NCc3ccccc3Cl)ncc2N([O-])O)CC1
InChIInChI=1S/C21H30ClN6O2/c1-27(2)14-16-9-7-15(8-10-16)11-23-20-19(28(29)30)13-25-21(26-20)24-12-17-5-3-4-6-18(17)22/h3-6,13,15-16,29H,7-12,14H2,1-2H3,(H2,23,24,25,26)/q-1
InChIKeyVYIIZDNMQZHDNO-UHFFFAOYSA-N
MW433.96 g/mol
LogP4.22
Rot. Bonds9

About N-[2-[(2-chlorophenyl)methylamino]-4-[[4-[(dimethylamino)methyl]cyclohexyl]methylamino]pyrimidin-5-yl]-N-oxidohydroxylamine

N-[2-[(2-chlorophenyl)methylamino]-4-[[4-[(dimethylamino)methyl]cyclohexyl]methylamino]pyrimidin-5-yl]-N-oxidohydroxylamine (PubChem CID 163685019) has the molecular formula C21H30ClN6O2- and a molecular weight of 433.96 g/mol. Its IUPAC name is N-[2-[(2-chlorophenyl)methylamino]-4-[[4-[(dimethylamino)methyl]cyclohexyl]methylamino]pyrimidin-5-yl]-N-oxidohydroxylamine.

Molecular Properties

Compound NameN-[2-[(2-chlorophenyl)methylamino]-4-[[4-[(dimethylamino)methyl]cyclohexyl]methylamino]pyrimidin-5-yl]-N-oxidohydroxylamine
PubChem CID163685019
Molecular FormulaC21H30ClN6O2-
Molecular Weight433.96 g/mol
Exact Mass433.21
IUPAC NameN-[2-[(2-chlorophenyl)methylamino]-4-[[4-[(dimethylamino)methyl]cyclohexyl]methylamino]pyrimidin-5-yl]-N-oxidohydroxylamine
SMILESCN(C)CC1CCC(CNc2nc(NCc3ccccc3Cl)ncc2N([O-])O)CC1
InChIInChI=1S/C21H30ClN6O2/c1-27(2)14-16-9-7-15(8-10-16)11-23-20-19(28(29)30)13-25-21(26-20)24-12-17-5-3-4-6-18(17)22/h3-6,13,15-16,29H,7-12,14H2,1-2H3,(H2,23,24,25,26)/q-1
InChIKeyVYIIZDNMQZHDNO-UHFFFAOYSA-N
XLogP4.22
TPSA99.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.96
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-N-[[3-(aminomethyl)cyclohexyl]methyl]-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;2-N-[(2-chlorophenyl)methyl]-4-N-[[4-[(dimethylamino)methyl]cyclohexyl]methyl]-5-nitropyrimidine-2,4-diamine
CID 159943213
2-[[[4-[(4-aminocyclohexyl)methylamino]-5-phenylpyrimidin-2-yl]amino]methyl]phenol
CID 71052353
5-chloro-4-N-[(2-chlorophenyl)methyl]-2-N-methylpyrimidine-2,4-diamine
CID 80785478
5-chloro-4-N-[(2-chlorophenyl)methyl]-2-N-propylpyrimidine-2,4-diamine
CID 80786539
4-[[4-(aminomethyl)cyclohexyl]methylamino]-N-hydroxy-2-[(2-phenylphenyl)methylamino]pyrimidin-5-amine oxide
CID 163467926
[4-[[[2-[(3-bromo-2-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]methanol
CID 69151135
N-[4-[(1-methylpiperidin-4-yl)methylamino]-2-[[3-methyl-6-(trifluoromethylsulfanyl)cyclohexa-1,5-dien-1-yl]methylamino]pyrimidin-5-yl]-N-oxidohydroxylamine
CID 163660870
4-[[4-(aminomethyl)cyclohexyl]methylamino]-6-[(2-chlorophenyl)methylamino]pyridine-3-carboxamide
CID 11951250
2-chloro-N-[4-[[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]methyl]cyclohexyl]benzamide
CID 174488816
N-[[4-[(dimethylamino)methyl]cyclohexyl]methyl]-2-methyl-5-nitropyrimidin-4-amine
CID 142928201
2-[(2-chlorophenyl)methylamino]-4-[[(3S,5R)-4-[(4-methoxycyclohexyl)methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile
CID 58325207
2-chloro-N-[(4-ethylcyclohexyl)methyl]-5-nitropyrimidin-4-amine;(2,5-dichlorophenyl)methanamine;2-N-[(2,5-dichlorophenyl)methyl]-4-N-[(4-ethylcyclohexyl)methyl]-5-nitropyrimidine-2,4-diamine
CID 90964564

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-chlorophenyl)methylamino]-4-[[4-[(dimethylamino)methyl]cyclohexyl]methylamino]pyrimidin-5-yl]-N-oxidohydroxylamine?
The IUPAC name of N-[2-[(2-chlorophenyl)methylamino]-4-[[4-[(dimethylamino)methyl]cyclohexyl]methylamino]pyrimidin-5-yl]-N-oxidohydroxylamine (CID 163685019) is N-[2-[(2-chlorophenyl)methylamino]-4-[[4-[(dimethylamino)methyl]cyclohexyl]methylamino]pyrimidin-5-yl]-N-oxidohydroxylamine.
What is the SMILES notation for N-[2-[(2-chlorophenyl)methylamino]-4-[[4-[(dimethylamino)methyl]cyclohexyl]methylamino]pyrimidin-5-yl]-N-oxidohydroxylamine?
The canonical SMILES for N-[2-[(2-chlorophenyl)methylamino]-4-[[4-[(dimethylamino)methyl]cyclohexyl]methylamino]pyrimidin-5-yl]-N-oxidohydroxylamine is CN(C)CC1CCC(CNc2nc(NCc3ccccc3Cl)ncc2N([O-])O)CC1.
What is the InChIKey of N-[2-[(2-chlorophenyl)methylamino]-4-[[4-[(dimethylamino)methyl]cyclohexyl]methylamino]pyrimidin-5-yl]-N-oxidohydroxylamine?
The InChIKey is VYIIZDNMQZHDNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN6O2/c1-27(2)14-16-9-7-15(8-10-16)11-23-20-19(28(29)30)13-25-21(26-20)24-12-17-5-3-4-6-18(17)22/h3-6,13,15-16,29H,7-12,14H2,1-2H3,(H2,23,24,25,26)/q-1.
What are the key properties of N-[2-[(2-chlorophenyl)methylamino]-4-[[4-[(dimethylamino)methyl]cyclohexyl]methylamino]pyrimidin-5-yl]-N-oxidohydroxylamine?
N-[2-[(2-chlorophenyl)methylamino]-4-[[4-[(dimethylamino)methyl]cyclohexyl]methylamino]pyrimidin-5-yl]-N-oxidohydroxylamine has a molecular weight of 433.96 g/mol, XLogP of 4.22, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-chlorophenyl)methylamino]-4-[[4-[(dimethylamino)methyl]cyclohexyl]methylamino]pyrimidin-5-yl]-N-oxidohydroxylamine is sourced from PubChem (CID 163685019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).