O-[3-[[4-chloro-6-[(2,6-dichlorophenyl)methyl]pyrimidin-2-yl]amino]propyl]hydroxylamine

C14H15Cl3N4O — CID 58947095

IUPACO-[3-[[4-chloro-6-[(2,6-dichlorophenyl)methyl]pyrimidin-2-yl]amino]propyl]hydroxylamine
SMILESNOCCCNc1nc(Cl)cc(Cc2c(Cl)cccc2Cl)n1
InChIInChI=1S/C14H15Cl3N4O/c15-11-3-1-4-12(16)10(11)7-9-8-13(17)21-14(20-9)19-5-2-6-22-18/h1,3-4,8H,2,5-7,18H2,(H,19,20,21)
InChIKeyBBNUHSCQIUVYIR-UHFFFAOYSA-N
MW361.66 g/mol
LogP3.72
Rot. Bonds7

About O-[3-[[4-chloro-6-[(2,6-dichlorophenyl)methyl]pyrimidin-2-yl]amino]propyl]hydroxylamine

O-[3-[[4-chloro-6-[(2,6-dichlorophenyl)methyl]pyrimidin-2-yl]amino]propyl]hydroxylamine (PubChem CID 58947095) has the molecular formula C14H15Cl3N4O and a molecular weight of 361.66 g/mol. Its IUPAC name is O-[3-[[4-chloro-6-[(2,6-dichlorophenyl)methyl]pyrimidin-2-yl]amino]propyl]hydroxylamine.

Molecular Properties

Compound NameO-[3-[[4-chloro-6-[(2,6-dichlorophenyl)methyl]pyrimidin-2-yl]amino]propyl]hydroxylamine
PubChem CID58947095
Molecular FormulaC14H15Cl3N4O
Molecular Weight361.66 g/mol
Exact Mass360.03
IUPAC NameO-[3-[[4-chloro-6-[(2,6-dichlorophenyl)methyl]pyrimidin-2-yl]amino]propyl]hydroxylamine
SMILESNOCCCNc1nc(Cl)cc(Cc2c(Cl)cccc2Cl)n1
InChIInChI=1S/C14H15Cl3N4O/c15-11-3-1-4-12(16)10(11)7-9-8-13(17)21-14(20-9)19-5-2-6-22-18/h1,3-4,8H,2,5-7,18H2,(H,19,20,21)
InChIKeyBBNUHSCQIUVYIR-UHFFFAOYSA-N
XLogP3.72
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.66
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-chloro-6-[(2,6-dichlorophenyl)methyl]pyrimidin-4-yl]amino]propan-1-ol;3-[[4-chloro-6-[(2,6-dichlorophenyl)methyl]pyrimidin-2-yl]amino]propan-1-ol
CID 161479443
4-chloro-6-[(2,6-dichlorophenyl)methyl]pyrimidin-2-amine
CID 22398445
4-chloro-6-ethyl-N-(3-propan-2-yloxypropyl)pyrimidin-2-amine
CID 82460947
4-chloro-6-ethyl-N-[2-(4-methoxyphenoxy)ethyl]pyrimidin-2-amine
CID 82460969
3-[(4-chloro-6-ethylpyrimidin-2-yl)amino]propan-1-ol
CID 82460980
N-(3-aminooxypropyl)-2-chlorobenzenesulfonamide
CID 39364398
4-chloro-2-[(2,6-dichlorophenyl)methyl]-6-(methoxymethyl)pyrimidine
CID 62319957
4-chloro-N-(3-methoxypropyl)pyrimidin-2-amine
CID 154776272
N'-[4-chloro-6-[4-(cyclohexylamino)butyl]pyrimidin-2-yl]-N-cyclohexylpropane-1,3-diamine
CID 58770070
N'-[4-[(3-chlorophenyl)methyl]pyrimidin-2-yl]propane-1,3-diamine
CID 117224392
4-N-(2-chlorophenyl)-2-N-(3-methoxypropyl)-6-phenylpyrimidine-2,4-diamine
CID 112935316
4-N-(3-chloro-2-methylphenyl)-2-N-(3-methoxypropyl)-6-phenylpyrimidine-2,4-diamine
CID 112935319

Frequently Asked Questions

What is the IUPAC name of O-[3-[[4-chloro-6-[(2,6-dichlorophenyl)methyl]pyrimidin-2-yl]amino]propyl]hydroxylamine?
The IUPAC name of O-[3-[[4-chloro-6-[(2,6-dichlorophenyl)methyl]pyrimidin-2-yl]amino]propyl]hydroxylamine (CID 58947095) is O-[3-[[4-chloro-6-[(2,6-dichlorophenyl)methyl]pyrimidin-2-yl]amino]propyl]hydroxylamine.
What is the SMILES notation for O-[3-[[4-chloro-6-[(2,6-dichlorophenyl)methyl]pyrimidin-2-yl]amino]propyl]hydroxylamine?
The canonical SMILES for O-[3-[[4-chloro-6-[(2,6-dichlorophenyl)methyl]pyrimidin-2-yl]amino]propyl]hydroxylamine is NOCCCNc1nc(Cl)cc(Cc2c(Cl)cccc2Cl)n1.
What is the InChIKey of O-[3-[[4-chloro-6-[(2,6-dichlorophenyl)methyl]pyrimidin-2-yl]amino]propyl]hydroxylamine?
The InChIKey is BBNUHSCQIUVYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl3N4O/c15-11-3-1-4-12(16)10(11)7-9-8-13(17)21-14(20-9)19-5-2-6-22-18/h1,3-4,8H,2,5-7,18H2,(H,19,20,21).
What are the key properties of O-[3-[[4-chloro-6-[(2,6-dichlorophenyl)methyl]pyrimidin-2-yl]amino]propyl]hydroxylamine?
O-[3-[[4-chloro-6-[(2,6-dichlorophenyl)methyl]pyrimidin-2-yl]amino]propyl]hydroxylamine has a molecular weight of 361.66 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-[3-[[4-chloro-6-[(2,6-dichlorophenyl)methyl]pyrimidin-2-yl]amino]propyl]hydroxylamine is sourced from PubChem (CID 58947095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).