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

C16H21N5O2 — CID 133356160

IUPACN,N,N'-trimethyl-N'-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]ethane-1,2-diamine
SMILESCc1cc(N(C)CCN(C)C)nc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C16H21N5O2/c1-12-10-15(20(4)9-8-19(2)3)18-16(17-12)13-6-5-7-14(11-13)21(22)23/h5-7,10-11H,8-9H2,1-4H3
InChIKeyQAWQHZYDKROVRL-UHFFFAOYSA-N
MW315.38 g/mol
LogP2.36
Rot. Bonds6

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

N,N,N'-trimethyl-N'-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]ethane-1,2-diamine (PubChem CID 133356160) has the molecular formula C16H21N5O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is N,N,N'-trimethyl-N'-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]ethane-1,2-diamine.

Molecular Properties

Compound NameN,N,N'-trimethyl-N'-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]ethane-1,2-diamine
PubChem CID133356160
Molecular FormulaC16H21N5O2
Molecular Weight315.38 g/mol
Exact Mass315.17
IUPAC NameN,N,N'-trimethyl-N'-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]ethane-1,2-diamine
SMILESCc1cc(N(C)CCN(C)C)nc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C16H21N5O2/c1-12-10-15(20(4)9-8-19(2)3)18-16(17-12)13-6-5-7-14(11-13)21(22)23/h5-7,10-11H,8-9H2,1-4H3
InChIKeyQAWQHZYDKROVRL-UHFFFAOYSA-N
XLogP2.36
TPSA75.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 52.36
H-Bond Donors ≤ 50
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

N,6-dimethyl-2-(3-nitrophenyl)-N-(pyrazin-2-ylmethyl)pyrimidin-4-amine
CID 133307674
6-methyl-2-(3-nitrophenyl)pyrimidine-4-carbaldehyde
CID 62742267
2,6-dimethyl-4-(3-nitrophenyl)pyridine
CID 3016152
N'-methyl-N-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]-N'-propan-2-ylethane-1,2-diamine
CID 133301357
6-(dimethylamino)-2-(3-nitrophenyl)pyrimidine-4-carboxylic acid
CID 82170155
(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
4-(4-but-3-ynylpiperazin-1-yl)-6-methyl-2-(3-nitrophenyl)pyrimidine
CID 133305848
3-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]-1-phenylbutan-2-ol
CID 133400183
N-[2-(dimethylamino)ethyl]-4-methyl-6-(3-nitrophenyl)-2-phenylpyrimidine-5-carboxamide
CID 10319094
2,4,6-trimethyl-3-(3-nitrophenyl)pyridine
CID 141175511
N'-(6-chloro-2-phenylpyrimidin-4-yl)-N,N,N'-trimethylethane-1,2-diamine
CID 115914818

Frequently Asked Questions

What is the IUPAC name of N,N,N'-trimethyl-N'-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]ethane-1,2-diamine?
The IUPAC name of N,N,N'-trimethyl-N'-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]ethane-1,2-diamine (CID 133356160) is N,N,N'-trimethyl-N'-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]ethane-1,2-diamine.
What is the SMILES notation for N,N,N'-trimethyl-N'-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]ethane-1,2-diamine?
The canonical SMILES for N,N,N'-trimethyl-N'-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]ethane-1,2-diamine is Cc1cc(N(C)CCN(C)C)nc(-c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of N,N,N'-trimethyl-N'-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]ethane-1,2-diamine?
The InChIKey is QAWQHZYDKROVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2/c1-12-10-15(20(4)9-8-19(2)3)18-16(17-12)13-6-5-7-14(11-13)21(22)23/h5-7,10-11H,8-9H2,1-4H3.
What are the key properties of N,N,N'-trimethyl-N'-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]ethane-1,2-diamine?
N,N,N'-trimethyl-N'-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]ethane-1,2-diamine has a molecular weight of 315.38 g/mol, XLogP of 2.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,N'-trimethyl-N'-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]ethane-1,2-diamine is sourced from PubChem (CID 133356160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).