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

C17H20ClN5O5 — CID 23481617

IUPAC4-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitro-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
SMILESCOc1cc(OC)c(Nc2ncnc(NCC3CCCO3)c2[N+](=O)[O-])cc1Cl
InChIInChI=1S/C17H20ClN5O5/c1-26-13-7-14(27-2)12(6-11(13)18)22-17-15(23(24)25)16(20-9-21-17)19-8-10-4-3-5-28-10/h6-7,9-10H,3-5,8H2,1-2H3,(H2,19,20,21,22)
InChIKeyYAJDAGUOAONIST-UHFFFAOYSA-N
MW409.83 g/mol
LogP3.39
Rot. Bonds8

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

4-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitro-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine (PubChem CID 23481617) has the molecular formula C17H20ClN5O5 and a molecular weight of 409.83 g/mol. Its IUPAC name is 4-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitro-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitro-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
PubChem CID23481617
Molecular FormulaC17H20ClN5O5
Molecular Weight409.83 g/mol
Exact Mass409.12
IUPAC Name4-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitro-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
SMILESCOc1cc(OC)c(Nc2ncnc(NCC3CCCO3)c2[N+](=O)[O-])cc1Cl
InChIInChI=1S/C17H20ClN5O5/c1-26-13-7-14(27-2)12(6-11(13)18)22-17-15(23(24)25)16(20-9-21-17)19-8-10-4-3-5-28-10/h6-7,9-10H,3-5,8H2,1-2H3,(H2,19,20,21,22)
InChIKeyYAJDAGUOAONIST-UHFFFAOYSA-N
XLogP3.39
TPSA120.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.83
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-(5-chloro-2,4-dimethoxyphenyl)-6-N-(oxolan-2-ylmethyl)pyrimidine-4,5,6-triamine
CID 22543090
4-N-(3-chloro-4-methylphenyl)-5-nitro-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
CID 23481451
4-N-(2,4-difluorophenyl)-5-nitro-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
CID 23481630
4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-[2-(cyclohexen-1-yl)ethyl]-5-nitropyrimidine-4,6-diamine
CID 22525969
6-N-(3-methylbutyl)-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
CID 23481612
4-N-(4-ethylphenyl)-5-nitro-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
CID 23481440
4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-(3,4-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23484937
5-nitro-6-N-(oxolan-2-ylmethyl)-4-N-quinolin-8-ylpyrimidine-4,6-diamine
CID 23481517
5-nitro-6-N-(oxolan-2-ylmethyl)-4-N-quinolin-5-ylpyrimidine-4,6-diamine
CID 23481607
2,4-dichloro-N'-[5-nitro-6-(oxolan-2-ylmethylamino)pyrimidin-4-yl]benzohydrazide
CID 23481588
N-(5-chloro-2,4-dimethoxyphenyl)-6-(2-ethylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23492531
4-N-(1-adamantyl)-6-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 22525814

Frequently Asked Questions

What is the IUPAC name of 4-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitro-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitro-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine (CID 23481617) is 4-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitro-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitro-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitro-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine is COc1cc(OC)c(Nc2ncnc(NCC3CCCO3)c2[N+](=O)[O-])cc1Cl.
What is the InChIKey of 4-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitro-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine?
The InChIKey is YAJDAGUOAONIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN5O5/c1-26-13-7-14(27-2)12(6-11(13)18)22-17-15(23(24)25)16(20-9-21-17)19-8-10-4-3-5-28-10/h6-7,9-10H,3-5,8H2,1-2H3,(H2,19,20,21,22).
What are the key properties of 4-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitro-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine?
4-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitro-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine has a molecular weight of 409.83 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitro-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 23481617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).