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

C16H21N5O2 — CID 158474025

IUPACN',N'-dimethyl-N-[6-[(2-nitrophenyl)methyl]pyrimidin-4-yl]propane-1,3-diamine
SMILESCN(C)CCCNc1cc(Cc2ccccc2[N+](=O)[O-])ncn1
InChIInChI=1S/C16H21N5O2/c1-20(2)9-5-8-17-16-11-14(18-12-19-16)10-13-6-3-4-7-15(13)21(22)23/h3-4,6-7,11-12H,5,8-10H2,1-2H3,(H,17,18,19)
InChIKeyMRKAFIZNGUFMSG-UHFFFAOYSA-N
MW315.38 g/mol
LogP2.34
Rot. Bonds8

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

N',N'-dimethyl-N-[6-[(2-nitrophenyl)methyl]pyrimidin-4-yl]propane-1,3-diamine (PubChem CID 158474025) has the molecular formula C16H21N5O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is N',N'-dimethyl-N-[6-[(2-nitrophenyl)methyl]pyrimidin-4-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN',N'-dimethyl-N-[6-[(2-nitrophenyl)methyl]pyrimidin-4-yl]propane-1,3-diamine
PubChem CID158474025
Molecular FormulaC16H21N5O2
Molecular Weight315.38 g/mol
Exact Mass315.17
IUPAC NameN',N'-dimethyl-N-[6-[(2-nitrophenyl)methyl]pyrimidin-4-yl]propane-1,3-diamine
SMILESCN(C)CCCNc1cc(Cc2ccccc2[N+](=O)[O-])ncn1
InChIInChI=1S/C16H21N5O2/c1-20(2)9-5-8-17-16-11-14(18-12-19-16)10-13-6-3-4-7-15(13)21(22)23/h3-4,6-7,11-12H,5,8-10H2,1-2H3,(H,17,18,19)
InChIKeyMRKAFIZNGUFMSG-UHFFFAOYSA-N
XLogP2.34
TPSA84.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N-(6-ethylpyrimidin-4-yl)-N',N'-dimethylpropane-1,3-diamine
CID 61233848
N-[3-(dimethylamino)propyl]-2-(2-nitrophenyl)acetamide
CID 3387628
4-N-tert-butyl-6-N-[3-(dimethylamino)propyl]pyrimidine-4,6-diamine
CID 112857775
6-N-[3-(dimethylamino)propyl]-4-N-(1-phenylethyl)pyrimidine-4,6-diamine
CID 112857728
6-N-[3-(dimethylamino)propyl]-4-N-(2-fluorophenyl)pyrimidine-4,6-diamine
CID 112857813
6-(2-nitrophenoxy)-N-propylpyrimidin-4-amine
CID 80875228
6-[[4-(methoxymethyl)-2-nitrophenyl]methyl]-N-methylpyrimidin-4-amine
CID 157166980
6-N-[3-(dimethylamino)propyl]-4-N,4-N-dimethylpyrimidine-4,6-diamine
CID 122281911
2-(2,6-dichloro-3,5-dimethoxyphenyl)-N-methyl-N-[6-[(2-nitrophenyl)methyl]pyrimidin-4-yl]acetamide
CID 159432526
N-(2-chloro-6-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine
CID 62084069
N-(6-ethoxypyrimidin-4-yl)-N'-methyl-N'-phenylpropane-1,3-diamine
CID 66327351
N-(6-chloropyrimidin-4-yl)-N',N'-dimethylpropane-1,3-diamine;hydrochloride
CID 56832156

Frequently Asked Questions

What is the IUPAC name of N',N'-dimethyl-N-[6-[(2-nitrophenyl)methyl]pyrimidin-4-yl]propane-1,3-diamine?
The IUPAC name of N',N'-dimethyl-N-[6-[(2-nitrophenyl)methyl]pyrimidin-4-yl]propane-1,3-diamine (CID 158474025) is N',N'-dimethyl-N-[6-[(2-nitrophenyl)methyl]pyrimidin-4-yl]propane-1,3-diamine.
What is the SMILES notation for N',N'-dimethyl-N-[6-[(2-nitrophenyl)methyl]pyrimidin-4-yl]propane-1,3-diamine?
The canonical SMILES for N',N'-dimethyl-N-[6-[(2-nitrophenyl)methyl]pyrimidin-4-yl]propane-1,3-diamine is CN(C)CCCNc1cc(Cc2ccccc2[N+](=O)[O-])ncn1.
What is the InChIKey of N',N'-dimethyl-N-[6-[(2-nitrophenyl)methyl]pyrimidin-4-yl]propane-1,3-diamine?
The InChIKey is MRKAFIZNGUFMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2/c1-20(2)9-5-8-17-16-11-14(18-12-19-16)10-13-6-3-4-7-15(13)21(22)23/h3-4,6-7,11-12H,5,8-10H2,1-2H3,(H,17,18,19).
What are the key properties of N',N'-dimethyl-N-[6-[(2-nitrophenyl)methyl]pyrimidin-4-yl]propane-1,3-diamine?
N',N'-dimethyl-N-[6-[(2-nitrophenyl)methyl]pyrimidin-4-yl]propane-1,3-diamine has a molecular weight of 315.38 g/mol, XLogP of 2.34, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethyl-N-[6-[(2-nitrophenyl)methyl]pyrimidin-4-yl]propane-1,3-diamine is sourced from PubChem (CID 158474025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).