6-N-(5-chloro-2,4-dimethoxyphenyl)-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine

C19H18ClN5O4 — CID 22527016

IUPAC6-N-(5-chloro-2,4-dimethoxyphenyl)-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
SMILESCOc1cc(OC)c(Nc2ncnc(N(C)c3ccccc3)c2[N+](=O)[O-])cc1Cl
InChIInChI=1S/C19H18ClN5O4/c1-24(12-7-5-4-6-8-12)19-17(25(26)27)18(21-11-22-19)23-14-9-13(20)15(28-2)10-16(14)29-3/h4-11H,1-3H3,(H,21,22,23)
InChIKeyUGMCHFIAQXNZCS-UHFFFAOYSA-N
MW415.84 g/mol
LogP4.57
Rot. Bonds7

About 6-N-(5-chloro-2,4-dimethoxyphenyl)-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine

6-N-(5-chloro-2,4-dimethoxyphenyl)-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine (PubChem CID 22527016) has the molecular formula C19H18ClN5O4 and a molecular weight of 415.84 g/mol. Its IUPAC name is 6-N-(5-chloro-2,4-dimethoxyphenyl)-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(5-chloro-2,4-dimethoxyphenyl)-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
PubChem CID22527016
Molecular FormulaC19H18ClN5O4
Molecular Weight415.84 g/mol
Exact Mass415.10
IUPAC Name6-N-(5-chloro-2,4-dimethoxyphenyl)-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
SMILESCOc1cc(OC)c(Nc2ncnc(N(C)c3ccccc3)c2[N+](=O)[O-])cc1Cl
InChIInChI=1S/C19H18ClN5O4/c1-24(12-7-5-4-6-8-12)19-17(25(26)27)18(21-11-22-19)23-14-9-13(20)15(28-2)10-16(14)29-3/h4-11H,1-3H3,(H,21,22,23)
InChIKeyUGMCHFIAQXNZCS-UHFFFAOYSA-N
XLogP4.57
TPSA102.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.84
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

6-N-(5-chloro-2,4-dimethoxyphenyl)-4-N-ethyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 23478328
4-N,4-N-dibenzyl-6-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23488409
4-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitro-6-N-pyridin-2-ylpyrimidine-4,6-diamine
CID 22531105
6-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 23479662
6-N-(4-methoxyphenyl)-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 22526954
4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-(3,4-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23484937
N-(5-chloro-2,4-dimethoxyphenyl)-5-nitro-6-propan-2-yloxypyrimidin-4-amine
CID 22537305
4-N-methyl-6-N-(5-methyl-1,2-oxazol-3-yl)-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 23478948
6-(4-benzylpiperidin-1-yl)-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitropyrimidin-4-amine
CID 23491468
4-N-methyl-5-nitro-4-N-phenyl-6-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine
CID 22526939
N'-[6-(5-chloro-2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide
CID 22535718
4-N-methyl-6-N-(2-methylquinolin-5-yl)-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 22527055

Frequently Asked Questions

What is the IUPAC name of 6-N-(5-chloro-2,4-dimethoxyphenyl)-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine?
The IUPAC name of 6-N-(5-chloro-2,4-dimethoxyphenyl)-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine (CID 22527016) is 6-N-(5-chloro-2,4-dimethoxyphenyl)-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(5-chloro-2,4-dimethoxyphenyl)-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(5-chloro-2,4-dimethoxyphenyl)-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine is COc1cc(OC)c(Nc2ncnc(N(C)c3ccccc3)c2[N+](=O)[O-])cc1Cl.
What is the InChIKey of 6-N-(5-chloro-2,4-dimethoxyphenyl)-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine?
The InChIKey is UGMCHFIAQXNZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O4/c1-24(12-7-5-4-6-8-12)19-17(25(26)27)18(21-11-22-19)23-14-9-13(20)15(28-2)10-16(14)29-3/h4-11H,1-3H3,(H,21,22,23).
What are the key properties of 6-N-(5-chloro-2,4-dimethoxyphenyl)-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine?
6-N-(5-chloro-2,4-dimethoxyphenyl)-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine has a molecular weight of 415.84 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(5-chloro-2,4-dimethoxyphenyl)-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine is sourced from PubChem (CID 22527016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).