N-(4-chloro-2-methylphenyl)-6-morpholin-4-yl-5-nitropyrimidin-4-amine

C15H16ClN5O3 — CID 23485006

IUPACN-(4-chloro-2-methylphenyl)-6-morpholin-4-yl-5-nitropyrimidin-4-amine
SMILESCc1cc(Cl)ccc1Nc1ncnc(N2CCOCC2)c1[N+](=O)[O-]
InChIInChI=1S/C15H16ClN5O3/c1-10-8-11(16)2-3-12(10)19-14-13(21(22)23)15(18-9-17-14)20-4-6-24-7-5-20/h2-3,8-9H,4-7H2,1H3,(H,17,18,19)
InChIKeyOABLPVCOOOLLIU-UHFFFAOYSA-N
MW349.78 g/mol
LogP2.93
Rot. Bonds4

About N-(4-chloro-2-methylphenyl)-6-morpholin-4-yl-5-nitropyrimidin-4-amine

N-(4-chloro-2-methylphenyl)-6-morpholin-4-yl-5-nitropyrimidin-4-amine (PubChem CID 23485006) has the molecular formula C15H16ClN5O3 and a molecular weight of 349.78 g/mol. Its IUPAC name is N-(4-chloro-2-methylphenyl)-6-morpholin-4-yl-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-(4-chloro-2-methylphenyl)-6-morpholin-4-yl-5-nitropyrimidin-4-amine
PubChem CID23485006
Molecular FormulaC15H16ClN5O3
Molecular Weight349.78 g/mol
Exact Mass349.09
IUPAC NameN-(4-chloro-2-methylphenyl)-6-morpholin-4-yl-5-nitropyrimidin-4-amine
SMILESCc1cc(Cl)ccc1Nc1ncnc(N2CCOCC2)c1[N+](=O)[O-]
InChIInChI=1S/C15H16ClN5O3/c1-10-8-11(16)2-3-12(10)19-14-13(21(22)23)15(18-9-17-14)20-4-6-24-7-5-20/h2-3,8-9H,4-7H2,1H3,(H,17,18,19)
InChIKeyOABLPVCOOOLLIU-UHFFFAOYSA-N
XLogP2.93
TPSA93.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.78
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chloro-2-methylphenyl)-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23485158
N-(4-chloro-2-methylphenyl)-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23485155
N-(4-chloro-2-methylphenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitropyrimidin-4-amine
CID 23485073
6-(4-benzylpiperazin-1-yl)-N-(4-chloro-2-methylphenyl)-5-nitropyrimidin-4-amine
CID 23485015
N-(2,4-dichlorophenyl)-5-nitro-6-piperidin-1-ylpyrimidin-4-amine
CID 23489406
4-N-(4-chloro-2-methylphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23484992
N-[2-chloro-5-(trifluoromethyl)phenyl]-6-morpholin-4-yl-5-nitropyrimidin-4-amine
CID 23479619
N-(2,4-dichlorophenyl)-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-amine
CID 23490328
4-N-(5-chloro-2-methylphenyl)-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine
CID 23486009
6-N-(4-chloro-2-methylphenyl)-4-N-(2,5-difluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23485163
methyl 2-[(6-morpholin-4-yl-5-nitropyrimidin-4-yl)amino]benzoate
CID 23489555
2-(2,4-dichlorophenoxy)-N'-(6-morpholin-4-yl-5-nitropyrimidin-4-yl)acetohydrazide
CID 23489626

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methylphenyl)-6-morpholin-4-yl-5-nitropyrimidin-4-amine?
The IUPAC name of N-(4-chloro-2-methylphenyl)-6-morpholin-4-yl-5-nitropyrimidin-4-amine (CID 23485006) is N-(4-chloro-2-methylphenyl)-6-morpholin-4-yl-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-(4-chloro-2-methylphenyl)-6-morpholin-4-yl-5-nitropyrimidin-4-amine?
The canonical SMILES for N-(4-chloro-2-methylphenyl)-6-morpholin-4-yl-5-nitropyrimidin-4-amine is Cc1cc(Cl)ccc1Nc1ncnc(N2CCOCC2)c1[N+](=O)[O-].
What is the InChIKey of N-(4-chloro-2-methylphenyl)-6-morpholin-4-yl-5-nitropyrimidin-4-amine?
The InChIKey is OABLPVCOOOLLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN5O3/c1-10-8-11(16)2-3-12(10)19-14-13(21(22)23)15(18-9-17-14)20-4-6-24-7-5-20/h2-3,8-9H,4-7H2,1H3,(H,17,18,19).
What are the key properties of N-(4-chloro-2-methylphenyl)-6-morpholin-4-yl-5-nitropyrimidin-4-amine?
N-(4-chloro-2-methylphenyl)-6-morpholin-4-yl-5-nitropyrimidin-4-amine has a molecular weight of 349.78 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methylphenyl)-6-morpholin-4-yl-5-nitropyrimidin-4-amine is sourced from PubChem (CID 23485006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).