6-N-(4-butoxyphenyl)-5-nitro-4-N-pyridin-3-ylpyrimidine-4,6-diamine

C19H20N6O3 — CID 23495089

IUPAC6-N-(4-butoxyphenyl)-5-nitro-4-N-pyridin-3-ylpyrimidine-4,6-diamine
SMILESCCCCOc1ccc(Nc2ncnc(Nc3cccnc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C19H20N6O3/c1-2-3-11-28-16-8-6-14(7-9-16)23-18-17(25(26)27)19(22-13-21-18)24-15-5-4-10-20-12-15/h4-10,12-13H,2-3,11H2,1H3,(H2,21,22,23,24)
InChIKeyPUXRTOMVHFQOQB-UHFFFAOYSA-N
MW380.41 g/mol
LogP4.45
Rot. Bonds9

About 6-N-(4-butoxyphenyl)-5-nitro-4-N-pyridin-3-ylpyrimidine-4,6-diamine

6-N-(4-butoxyphenyl)-5-nitro-4-N-pyridin-3-ylpyrimidine-4,6-diamine (PubChem CID 23495089) has the molecular formula C19H20N6O3 and a molecular weight of 380.41 g/mol. Its IUPAC name is 6-N-(4-butoxyphenyl)-5-nitro-4-N-pyridin-3-ylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(4-butoxyphenyl)-5-nitro-4-N-pyridin-3-ylpyrimidine-4,6-diamine
PubChem CID23495089
Molecular FormulaC19H20N6O3
Molecular Weight380.41 g/mol
Exact Mass380.16
IUPAC Name6-N-(4-butoxyphenyl)-5-nitro-4-N-pyridin-3-ylpyrimidine-4,6-diamine
SMILESCCCCOc1ccc(Nc2ncnc(Nc3cccnc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C19H20N6O3/c1-2-3-11-28-16-8-6-14(7-9-16)23-18-17(25(26)27)19(22-13-21-18)24-15-5-4-10-20-12-15/h4-10,12-13H,2-3,11H2,1H3,(H2,21,22,23,24)
InChIKeyPUXRTOMVHFQOQB-UHFFFAOYSA-N
XLogP4.45
TPSA115.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.41
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

6-N-(4-butoxyphenyl)-4-N-(5-chloro-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 23495103
N,N-diethyl-4-[[5-nitro-6-(pyridin-3-ylamino)pyrimidin-4-yl]amino]benzenesulfonamide
CID 22527787
N'-[6-(4-butoxyanilino)-5-nitropyrimidin-4-yl]pyridine-2-carbohydrazide
CID 23495159
6-N-(4-butoxyphenyl)-4-N-cyclohexyl-5-nitropyrimidine-4,6-diamine
CID 23487704
4-N-(2-ethoxyphenyl)-5-nitro-6-N-pyridin-3-ylpyrimidine-4,6-diamine
CID 22528049
4-N-(4-butoxyphenyl)-6-N-[(4-chlorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23495137
5-nitro-4-N-(4-phenoxyphenyl)-6-N-phenylpyrimidine-4,6-diamine
CID 22531876
N-(4-butoxyphenyl)-5-nitro-6-piperidin-1-ylpyrimidin-4-amine
CID 23489348
6-N-(4-butoxyphenyl)-4-N-(5-chloro-2-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23484611
6-N-(4-butoxyphenyl)-4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitropyrimidine-4,6-diamine
CID 23495222
6-N-(4-butoxyphenyl)-5-nitro-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-4,6-diamine
CID 23495092
N'-[6-(4-butylanilino)-5-nitropyrimidin-4-yl]pyridine-3-carbohydrazide
CID 23478544

Frequently Asked Questions

What is the IUPAC name of 6-N-(4-butoxyphenyl)-5-nitro-4-N-pyridin-3-ylpyrimidine-4,6-diamine?
The IUPAC name of 6-N-(4-butoxyphenyl)-5-nitro-4-N-pyridin-3-ylpyrimidine-4,6-diamine (CID 23495089) is 6-N-(4-butoxyphenyl)-5-nitro-4-N-pyridin-3-ylpyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(4-butoxyphenyl)-5-nitro-4-N-pyridin-3-ylpyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(4-butoxyphenyl)-5-nitro-4-N-pyridin-3-ylpyrimidine-4,6-diamine is CCCCOc1ccc(Nc2ncnc(Nc3cccnc3)c2[N+](=O)[O-])cc1.
What is the InChIKey of 6-N-(4-butoxyphenyl)-5-nitro-4-N-pyridin-3-ylpyrimidine-4,6-diamine?
The InChIKey is PUXRTOMVHFQOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O3/c1-2-3-11-28-16-8-6-14(7-9-16)23-18-17(25(26)27)19(22-13-21-18)24-15-5-4-10-20-12-15/h4-10,12-13H,2-3,11H2,1H3,(H2,21,22,23,24).
What are the key properties of 6-N-(4-butoxyphenyl)-5-nitro-4-N-pyridin-3-ylpyrimidine-4,6-diamine?
6-N-(4-butoxyphenyl)-5-nitro-4-N-pyridin-3-ylpyrimidine-4,6-diamine has a molecular weight of 380.41 g/mol, XLogP of 4.45, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(4-butoxyphenyl)-5-nitro-4-N-pyridin-3-ylpyrimidine-4,6-diamine is sourced from PubChem (CID 23495089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).