6-N-(5-chloro-2-methoxyphenyl)-4-N-ethyl-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine

C20H20ClN5O3 — CID 23477672

IUPAC6-N-(5-chloro-2-methoxyphenyl)-4-N-ethyl-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCCN(c1cccc(C)c1)c1ncnc(Nc2cc(Cl)ccc2OC)c1[N+](=O)[O-]
InChIInChI=1S/C20H20ClN5O3/c1-4-25(15-7-5-6-13(2)10-15)20-18(26(27)28)19(22-12-23-20)24-16-11-14(21)8-9-17(16)29-3/h5-12H,4H2,1-3H3,(H,22,23,24)
InChIKeyHXDGECXKDPFKIT-UHFFFAOYSA-N
MW413.87 g/mol
LogP5.26
Rot. Bonds7

About 6-N-(5-chloro-2-methoxyphenyl)-4-N-ethyl-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine

6-N-(5-chloro-2-methoxyphenyl)-4-N-ethyl-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 23477672) has the molecular formula C20H20ClN5O3 and a molecular weight of 413.87 g/mol. Its IUPAC name is 6-N-(5-chloro-2-methoxyphenyl)-4-N-ethyl-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(5-chloro-2-methoxyphenyl)-4-N-ethyl-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
PubChem CID23477672
Molecular FormulaC20H20ClN5O3
Molecular Weight413.87 g/mol
Exact Mass413.13
IUPAC Name6-N-(5-chloro-2-methoxyphenyl)-4-N-ethyl-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCCN(c1cccc(C)c1)c1ncnc(Nc2cc(Cl)ccc2OC)c1[N+](=O)[O-]
InChIInChI=1S/C20H20ClN5O3/c1-4-25(15-7-5-6-13(2)10-15)20-18(26(27)28)19(22-12-23-20)24-16-11-14(21)8-9-17(16)29-3/h5-12H,4H2,1-3H3,(H,22,23,24)
InChIKeyHXDGECXKDPFKIT-UHFFFAOYSA-N
XLogP5.26
TPSA93.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.87
LogP ≤ 55.26
H-Bond Donors ≤ 51
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

6-N-(5-chloro-2-methoxyphenyl)-4-N-ethyl-4-N-(3-methylphenyl)pyrimidine-4,5,6-triamine
CID 22539256
6-N-(5-chloro-2-pyridinyl)-4-N-ethyl-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23477760
6-N-(2,5-dimethylphenyl)-4-N-ethyl-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23477677
6-N-(2-chloro-3-pyridinyl)-4-N-ethyl-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23477874
4-N-ethyl-6-N-(2-ethylphenyl)-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23477663
6-N-(5-chloro-2,4-dimethoxyphenyl)-4-N-ethyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 23478328
3-chloro-N'-[6-(N-ethyl-3-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23477809
6-N-(5-chloro-2-methoxyphenyl)-4-N,4-N-bis(2-methylpropyl)-5-nitropyrimidine-4,6-diamine
CID 23484598
4-N-ethyl-6-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23477797
4-N-(5-chloro-2-methoxyphenyl)-5-nitro-6-N-phenylpyrimidine-4,6-diamine
CID 23484648
6-N-(2,4-dimethylphenyl)-4-N-ethyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 23478217
6-N-(2-chlorophenyl)-4-N-ethyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 23478254

Frequently Asked Questions

What is the IUPAC name of 6-N-(5-chloro-2-methoxyphenyl)-4-N-ethyl-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 6-N-(5-chloro-2-methoxyphenyl)-4-N-ethyl-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine (CID 23477672) is 6-N-(5-chloro-2-methoxyphenyl)-4-N-ethyl-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(5-chloro-2-methoxyphenyl)-4-N-ethyl-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(5-chloro-2-methoxyphenyl)-4-N-ethyl-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine is CCN(c1cccc(C)c1)c1ncnc(Nc2cc(Cl)ccc2OC)c1[N+](=O)[O-].
What is the InChIKey of 6-N-(5-chloro-2-methoxyphenyl)-4-N-ethyl-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is HXDGECXKDPFKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O3/c1-4-25(15-7-5-6-13(2)10-15)20-18(26(27)28)19(22-12-23-20)24-16-11-14(21)8-9-17(16)29-3/h5-12H,4H2,1-3H3,(H,22,23,24).
What are the key properties of 6-N-(5-chloro-2-methoxyphenyl)-4-N-ethyl-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine?
6-N-(5-chloro-2-methoxyphenyl)-4-N-ethyl-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 413.87 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(5-chloro-2-methoxyphenyl)-4-N-ethyl-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23477672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).