4-N-(3-chloro-4-methylphenyl)-5-nitro-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine

C16H18ClN5O3 — CID 23481451

IUPAC4-N-(3-chloro-4-methylphenyl)-5-nitro-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
SMILESCc1ccc(Nc2ncnc(NCC3CCCO3)c2[N+](=O)[O-])cc1Cl
InChIInChI=1S/C16H18ClN5O3/c1-10-4-5-11(7-13(10)17)21-16-14(22(23)24)15(19-9-20-16)18-8-12-3-2-6-25-12/h4-5,7,9,12H,2-3,6,8H2,1H3,(H2,18,19,20,21)
InChIKeyWBSZRPUYNDJYSE-UHFFFAOYSA-N
MW363.81 g/mol
LogP3.68
Rot. Bonds6

About 4-N-(3-chloro-4-methylphenyl)-5-nitro-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine

4-N-(3-chloro-4-methylphenyl)-5-nitro-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine (PubChem CID 23481451) has the molecular formula C16H18ClN5O3 and a molecular weight of 363.81 g/mol. Its IUPAC name is 4-N-(3-chloro-4-methylphenyl)-5-nitro-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3-chloro-4-methylphenyl)-5-nitro-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
PubChem CID23481451
Molecular FormulaC16H18ClN5O3
Molecular Weight363.81 g/mol
Exact Mass363.11
IUPAC Name4-N-(3-chloro-4-methylphenyl)-5-nitro-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
SMILESCc1ccc(Nc2ncnc(NCC3CCCO3)c2[N+](=O)[O-])cc1Cl
InChIInChI=1S/C16H18ClN5O3/c1-10-4-5-11(7-13(10)17)21-16-14(22(23)24)15(19-9-20-16)18-8-12-3-2-6-25-12/h4-5,7,9,12H,2-3,6,8H2,1H3,(H2,18,19,20,21)
InChIKeyWBSZRPUYNDJYSE-UHFFFAOYSA-N
XLogP3.68
TPSA102.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.81
LogP ≤ 53.68
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

4-N-(4-ethylphenyl)-5-nitro-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
CID 23481440
4-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitro-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
CID 23481617
6-N-(3-methylbutyl)-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
CID 23481612
4-N-(2,4-difluorophenyl)-5-nitro-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
CID 23481630
2,4-dichloro-N'-[5-nitro-6-(oxolan-2-ylmethylamino)pyrimidin-4-yl]benzohydrazide
CID 23481588
4-N-(3-chloro-4-methylphenyl)-6-N-[2-(cyclohexen-1-yl)ethyl]-5-nitropyrimidine-4,6-diamine
CID 23485254
5-nitro-4-N-(oxolan-2-ylmethyl)-6-N-(2-phenylethyl)pyrimidine-4,6-diamine
CID 23481474
2-methyl-N'-[5-nitro-6-(oxolan-2-ylmethylamino)pyrimidin-4-yl]benzohydrazide
CID 23481574
5-nitro-6-N-(oxolan-2-ylmethyl)-4-N-quinolin-8-ylpyrimidine-4,6-diamine
CID 23481517
2-N-(3-chloro-4-methylphenyl)-4-N-(oxolan-2-ylmethyl)quinazoline-2,4-diamine
CID 56729090
5-nitro-6-N-(oxolan-2-ylmethyl)-4-N-quinolin-5-ylpyrimidine-4,6-diamine
CID 23481607
6-N-(3-chloro-4-methylphenyl)-4-N-(2,3-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23485280

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chloro-4-methylphenyl)-5-nitro-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3-chloro-4-methylphenyl)-5-nitro-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine (CID 23481451) is 4-N-(3-chloro-4-methylphenyl)-5-nitro-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3-chloro-4-methylphenyl)-5-nitro-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3-chloro-4-methylphenyl)-5-nitro-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine is Cc1ccc(Nc2ncnc(NCC3CCCO3)c2[N+](=O)[O-])cc1Cl.
What is the InChIKey of 4-N-(3-chloro-4-methylphenyl)-5-nitro-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine?
The InChIKey is WBSZRPUYNDJYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN5O3/c1-10-4-5-11(7-13(10)17)21-16-14(22(23)24)15(19-9-20-16)18-8-12-3-2-6-25-12/h4-5,7,9,12H,2-3,6,8H2,1H3,(H2,18,19,20,21).
What are the key properties of 4-N-(3-chloro-4-methylphenyl)-5-nitro-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine?
4-N-(3-chloro-4-methylphenyl)-5-nitro-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine has a molecular weight of 363.81 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-chloro-4-methylphenyl)-5-nitro-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 23481451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).