(2S)-3-methoxy-2-methyl-1-N-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]propane-1,2-diamine

C16H21N5O3 — CID 95769196

IUPAC(2S)-3-methoxy-2-methyl-1-N-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]propane-1,2-diamine
SMILESCOC[C@@](C)(N)CNc1cc(C)nc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C16H21N5O3/c1-11-7-14(18-9-16(2,17)10-24-3)20-15(19-11)12-5-4-6-13(8-12)21(22)23/h4-8H,9-10,17H2,1-3H3,(H,18,19,20)/t16-/m0/s1
InChIKeyZYWJMGHRMSGDPF-INIZCTEOSA-N
MW331.38 g/mol
LogP2.14
Rot. Bonds7

About (2S)-3-methoxy-2-methyl-1-N-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]propane-1,2-diamine

(2S)-3-methoxy-2-methyl-1-N-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]propane-1,2-diamine (PubChem CID 95769196) has the molecular formula C16H21N5O3 and a molecular weight of 331.38 g/mol. Its IUPAC name is (2S)-3-methoxy-2-methyl-1-N-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]propane-1,2-diamine.

Molecular Properties

Compound Name(2S)-3-methoxy-2-methyl-1-N-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]propane-1,2-diamine
PubChem CID95769196
Molecular FormulaC16H21N5O3
Molecular Weight331.38 g/mol
Exact Mass331.16
IUPAC Name(2S)-3-methoxy-2-methyl-1-N-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]propane-1,2-diamine
SMILESCOC[C@@](C)(N)CNc1cc(C)nc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C16H21N5O3/c1-11-7-14(18-9-16(2,17)10-24-3)20-15(19-11)12-5-4-6-13(8-12)21(22)23/h4-8H,9-10,17H2,1-3H3,(H,18,19,20)/t16-/m0/s1
InChIKeyZYWJMGHRMSGDPF-INIZCTEOSA-N
XLogP2.14
TPSA116.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 52.14
H-Bond Donors ≤ 52
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

methyl 2-methyl-3-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]propanoate
CID 133301364
N'-methyl-N-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]-N'-propan-2-ylethane-1,2-diamine
CID 133301357
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-(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
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
N-[1-(furan-2-yl)-2-methoxyethyl]-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine
CID 133336545
2,2,2-trifluoro-1-[4-[[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone
CID 133346925
(2R)-2-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]butan-1-ol
CID 133434642
6-methyl-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-(3-nitrophenyl)pyrimidin-4-amine
CID 133337181
6-methyl-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2-(3-nitrophenyl)pyrimidin-4-amine
CID 133449223

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methoxy-2-methyl-1-N-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]propane-1,2-diamine?
The IUPAC name of (2S)-3-methoxy-2-methyl-1-N-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]propane-1,2-diamine (CID 95769196) is (2S)-3-methoxy-2-methyl-1-N-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]propane-1,2-diamine.
What is the SMILES notation for (2S)-3-methoxy-2-methyl-1-N-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]propane-1,2-diamine?
The canonical SMILES for (2S)-3-methoxy-2-methyl-1-N-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]propane-1,2-diamine is COC[C@@](C)(N)CNc1cc(C)nc(-c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of (2S)-3-methoxy-2-methyl-1-N-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]propane-1,2-diamine?
The InChIKey is ZYWJMGHRMSGDPF-INIZCTEOSA-N. The full InChI is InChI=1S/C16H21N5O3/c1-11-7-14(18-9-16(2,17)10-24-3)20-15(19-11)12-5-4-6-13(8-12)21(22)23/h4-8H,9-10,17H2,1-3H3,(H,18,19,20)/t16-/m0/s1.
What are the key properties of (2S)-3-methoxy-2-methyl-1-N-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]propane-1,2-diamine?
(2S)-3-methoxy-2-methyl-1-N-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]propane-1,2-diamine has a molecular weight of 331.38 g/mol, XLogP of 2.14, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methoxy-2-methyl-1-N-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]propane-1,2-diamine is sourced from PubChem (CID 95769196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).