N'-methyl-N-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]-N'-propan-2-ylethane-1,2-diamine

C17H23N5O2 — CID 133301357

IUPACN'-methyl-N-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]-N'-propan-2-ylethane-1,2-diamine
SMILESCc1cc(NCCN(C)C(C)C)nc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C17H23N5O2/c1-12(2)21(4)9-8-18-16-10-13(3)19-17(20-16)14-6-5-7-15(11-14)22(23)24/h5-7,10-12H,8-9H2,1-4H3,(H,18,19,20)
InChIKeyVHMIFVZTECLTTI-UHFFFAOYSA-N
MW329.40 g/mol
LogP3.11
Rot. Bonds7

About N'-methyl-N-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]-N'-propan-2-ylethane-1,2-diamine

N'-methyl-N-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]-N'-propan-2-ylethane-1,2-diamine (PubChem CID 133301357) has the molecular formula C17H23N5O2 and a molecular weight of 329.40 g/mol. Its IUPAC name is N'-methyl-N-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]-N'-propan-2-ylethane-1,2-diamine.

Molecular Properties

Compound NameN'-methyl-N-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]-N'-propan-2-ylethane-1,2-diamine
PubChem CID133301357
Molecular FormulaC17H23N5O2
Molecular Weight329.40 g/mol
Exact Mass329.19
IUPAC NameN'-methyl-N-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]-N'-propan-2-ylethane-1,2-diamine
SMILESCc1cc(NCCN(C)C(C)C)nc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C17H23N5O2/c1-12(2)21(4)9-8-18-16-10-13(3)19-17(20-16)14-6-5-7-15(11-14)22(23)24/h5-7,10-12H,8-9H2,1-4H3,(H,18,19,20)
InChIKeyVHMIFVZTECLTTI-UHFFFAOYSA-N
XLogP3.11
TPSA84.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.11
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

methyl 2-methyl-3-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]propanoate
CID 133301364
4-methyl-N-[2-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 52675329
6-methyl-2-(3-nitrophenyl)-N-(2-pyridin-3-ylethyl)pyrimidin-4-amine
CID 47053519
(2S)-3-methoxy-2-methyl-1-N-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]propane-1,2-diamine
CID 95769196
6-ethyl-2-(3-nitrophenyl)-N-propylpyrimidin-4-amine
CID 62192344
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine
CID 133301310
6-methyl-2-(3-nitrophenyl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrimidin-4-amine
CID 47053364
6-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]-2-(3-nitrophenyl)pyrimidin-4-amine
CID 55735395
(2R)-2-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]butan-1-ol
CID 133434642
6-methyl-2-(3-nitrophenyl)-N-(1,3-thiazol-4-ylmethyl)pyrimidin-4-amine
CID 133278104
N-[(2-methoxy-3-pyridinyl)methyl]-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine
CID 55735453
6-methyl-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-(3-nitrophenyl)pyrimidin-4-amine
CID 133337181

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]-N'-propan-2-ylethane-1,2-diamine?
The IUPAC name of N'-methyl-N-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]-N'-propan-2-ylethane-1,2-diamine (CID 133301357) is N'-methyl-N-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]-N'-propan-2-ylethane-1,2-diamine.
What is the SMILES notation for N'-methyl-N-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]-N'-propan-2-ylethane-1,2-diamine?
The canonical SMILES for N'-methyl-N-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]-N'-propan-2-ylethane-1,2-diamine is Cc1cc(NCCN(C)C(C)C)nc(-c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of N'-methyl-N-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]-N'-propan-2-ylethane-1,2-diamine?
The InChIKey is VHMIFVZTECLTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2/c1-12(2)21(4)9-8-18-16-10-13(3)19-17(20-16)14-6-5-7-15(11-14)22(23)24/h5-7,10-12H,8-9H2,1-4H3,(H,18,19,20).
What are the key properties of N'-methyl-N-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]-N'-propan-2-ylethane-1,2-diamine?
N'-methyl-N-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]-N'-propan-2-ylethane-1,2-diamine has a molecular weight of 329.40 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]-N'-propan-2-ylethane-1,2-diamine is sourced from PubChem (CID 133301357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).