5-[4-(difluoromethoxy)phenyl]-N-(4-methyl-3-nitrophenyl)pyrimidin-2-amine

C18H14F2N4O3 — CID 68729297

IUPAC5-[4-(difluoromethoxy)phenyl]-N-(4-methyl-3-nitrophenyl)pyrimidin-2-amine
SMILESCc1ccc(Nc2ncc(-c3ccc(OC(F)F)cc3)cn2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H14F2N4O3/c1-11-2-5-14(8-16(11)24(25)26)23-18-21-9-13(10-22-18)12-3-6-15(7-4-12)27-17(19)20/h2-10,17H,1H3,(H,21,22,23)
InChIKeyLLPLEIUMWPCUQT-UHFFFAOYSA-N
MW372.33 g/mol
LogP4.71
Rot. Bonds6

About 5-[4-(difluoromethoxy)phenyl]-N-(4-methyl-3-nitrophenyl)pyrimidin-2-amine

5-[4-(difluoromethoxy)phenyl]-N-(4-methyl-3-nitrophenyl)pyrimidin-2-amine (PubChem CID 68729297) has the molecular formula C18H14F2N4O3 and a molecular weight of 372.33 g/mol. Its IUPAC name is 5-[4-(difluoromethoxy)phenyl]-N-(4-methyl-3-nitrophenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-[4-(difluoromethoxy)phenyl]-N-(4-methyl-3-nitrophenyl)pyrimidin-2-amine
PubChem CID68729297
Molecular FormulaC18H14F2N4O3
Molecular Weight372.33 g/mol
Exact Mass372.10
IUPAC Name5-[4-(difluoromethoxy)phenyl]-N-(4-methyl-3-nitrophenyl)pyrimidin-2-amine
SMILESCc1ccc(Nc2ncc(-c3ccc(OC(F)F)cc3)cn2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H14F2N4O3/c1-11-2-5-14(8-16(11)24(25)26)23-18-21-9-13(10-22-18)12-3-6-15(7-4-12)27-17(19)20/h2-10,17H,1H3,(H,21,22,23)
InChIKeyLLPLEIUMWPCUQT-UHFFFAOYSA-N
XLogP4.71
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.33
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

1-[[4-(difluoromethoxy)phenyl]methyl]-3-(4-methyl-3-nitrophenyl)urea
CID 55696927
N-[5-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]-2-methylphenyl]-4-methyl-4,7-diazaspiro[2.5]octane-7-carboxamide
CID 25196949
N-[4-[2-(diethylamino)ethoxy]phenyl]-5-[4-(difluoromethoxy)phenyl]pyrimidin-2-amine
CID 25195612
1-N-[5-(4-methoxyphenyl)pyrimidin-2-yl]-4-methylbenzene-1,3-diamine
CID 73010916
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 42967640
2-(difluoromethoxy)-4-methyl-5-nitropyridine
CID 171503638
N-(3-methyl-4-nitrophenyl)pyrimidin-2-amine
CID 125475479
3-[4-(difluoromethoxy)phenyl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one
CID 3458097
1-methyl-2-nitro-4-propan-2-yloxybenzene
CID 68969048
6-chloro-N-[4-(difluoromethoxy)phenyl]-3-nitropyridin-2-amine
CID 43330240
5-bromo-N-(4-methyl-3-nitrophenyl)pyrimidin-4-amine
CID 66342408
N-[2-(4-aminophenoxy)ethyl]-4-methyl-3-nitroaniline
CID 63237763

Frequently Asked Questions

What is the IUPAC name of 5-[4-(difluoromethoxy)phenyl]-N-(4-methyl-3-nitrophenyl)pyrimidin-2-amine?
The IUPAC name of 5-[4-(difluoromethoxy)phenyl]-N-(4-methyl-3-nitrophenyl)pyrimidin-2-amine (CID 68729297) is 5-[4-(difluoromethoxy)phenyl]-N-(4-methyl-3-nitrophenyl)pyrimidin-2-amine.
What is the SMILES notation for 5-[4-(difluoromethoxy)phenyl]-N-(4-methyl-3-nitrophenyl)pyrimidin-2-amine?
The canonical SMILES for 5-[4-(difluoromethoxy)phenyl]-N-(4-methyl-3-nitrophenyl)pyrimidin-2-amine is Cc1ccc(Nc2ncc(-c3ccc(OC(F)F)cc3)cn2)cc1[N+](=O)[O-].
What is the InChIKey of 5-[4-(difluoromethoxy)phenyl]-N-(4-methyl-3-nitrophenyl)pyrimidin-2-amine?
The InChIKey is LLPLEIUMWPCUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N4O3/c1-11-2-5-14(8-16(11)24(25)26)23-18-21-9-13(10-22-18)12-3-6-15(7-4-12)27-17(19)20/h2-10,17H,1H3,(H,21,22,23).
What are the key properties of 5-[4-(difluoromethoxy)phenyl]-N-(4-methyl-3-nitrophenyl)pyrimidin-2-amine?
5-[4-(difluoromethoxy)phenyl]-N-(4-methyl-3-nitrophenyl)pyrimidin-2-amine has a molecular weight of 372.33 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(difluoromethoxy)phenyl]-N-(4-methyl-3-nitrophenyl)pyrimidin-2-amine is sourced from PubChem (CID 68729297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).