2-[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]-1-(3-nitrophenyl)guanidine

C20H21N7O2 — CID 75043234

IUPAC2-[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]-1-(3-nitrophenyl)guanidine
SMILESCc1cc(NCCc2ccccc2)nc(N=C(N)Nc2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C20H21N7O2/c1-14-12-18(22-11-10-15-6-3-2-4-7-15)25-20(23-14)26-19(21)24-16-8-5-9-17(13-16)27(28)29/h2-9,12-13H,10-11H2,1H3,(H4,21,22,23,24,25,26)
InChIKeyFKKWTXVTUZNUKH-UHFFFAOYSA-N
MW391.44 g/mol
LogP3.41
Rot. Bonds7

About 2-[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]-1-(3-nitrophenyl)guanidine

2-[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]-1-(3-nitrophenyl)guanidine (PubChem CID 75043234) has the molecular formula C20H21N7O2 and a molecular weight of 391.44 g/mol. Its IUPAC name is 2-[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]-1-(3-nitrophenyl)guanidine.

Molecular Properties

Compound Name2-[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]-1-(3-nitrophenyl)guanidine
PubChem CID75043234
Molecular FormulaC20H21N7O2
Molecular Weight391.44 g/mol
Exact Mass391.18
IUPAC Name2-[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]-1-(3-nitrophenyl)guanidine
SMILESCc1cc(NCCc2ccccc2)nc(N=C(N)Nc2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C20H21N7O2/c1-14-12-18(22-11-10-15-6-3-2-4-7-15)25-20(23-14)26-19(21)24-16-8-5-9-17(13-16)27(28)29/h2-9,12-13H,10-11H2,1H3,(H4,21,22,23,24,25,26)
InChIKeyFKKWTXVTUZNUKH-UHFFFAOYSA-N
XLogP3.41
TPSA131.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-benzylphenyl)-2-(4-methoxy-6-methylpyrimidin-2-yl)guanidine
CID 58638846
1-[2-[(6-methylpyridazin-3-yl)amino]ethyl]-3-(3-nitrophenyl)urea
CID 71931094
3-[2-(3-nitroanilino)ethyl]benzoic acid
CID 63794948
benzyl-dimethyl-[2-(3-nitroanilino)-2-oxoethyl]azanium bromide
CID 45371036
4-nitro-2-(2-phenylethylamino)benzoic acid
CID 24749556
[3-[(3-nitrophenyl)methylamino]phenyl]carbamic acid
CID 66880539
1-(3-nitrophenyl)-3-[(2R)-4-phenylbutan-2-yl]thiourea
CID 971078
N-(3-nitrophenyl)-N'-[(E)-4-phenylbutan-2-ylideneamino]oxamide
CID 7308891
1,3-dinitrobenzene;2-phenylethylbenzene
CID 174564688
6-methyl-2-(3-nitrophenyl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrimidin-4-amine
CID 47053364
3-fluoro-5-nitro-N-(2-phenylethyl)aniline
CID 60877252
2-(5-nitro-2-pyridinyl)-1-phenylguanidine
CID 100573340

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]-1-(3-nitrophenyl)guanidine?
The IUPAC name of 2-[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]-1-(3-nitrophenyl)guanidine (CID 75043234) is 2-[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]-1-(3-nitrophenyl)guanidine.
What is the SMILES notation for 2-[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]-1-(3-nitrophenyl)guanidine?
The canonical SMILES for 2-[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]-1-(3-nitrophenyl)guanidine is Cc1cc(NCCc2ccccc2)nc(N=C(N)Nc2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of 2-[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]-1-(3-nitrophenyl)guanidine?
The InChIKey is FKKWTXVTUZNUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O2/c1-14-12-18(22-11-10-15-6-3-2-4-7-15)25-20(23-14)26-19(21)24-16-8-5-9-17(13-16)27(28)29/h2-9,12-13H,10-11H2,1H3,(H4,21,22,23,24,25,26).
What are the key properties of 2-[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]-1-(3-nitrophenyl)guanidine?
2-[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]-1-(3-nitrophenyl)guanidine has a molecular weight of 391.44 g/mol, XLogP of 3.41, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]-1-(3-nitrophenyl)guanidine is sourced from PubChem (CID 75043234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).