5-nitro-6-N-(2-piperidin-1-ylethyl)-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-4,6-diamine

C20H35N7O2 — CID 22526030

IUPAC5-nitro-6-N-(2-piperidin-1-ylethyl)-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-4,6-diamine
SMILESCC1(C)CC(Nc2ncnc(NCCN3CCCCC3)c2[N+](=O)[O-])CC(C)(C)N1
InChIInChI=1S/C20H35N7O2/c1-19(2)12-15(13-20(3,4)25-19)24-18-16(27(28)29)17(22-14-23-18)21-8-11-26-9-6-5-7-10-26/h14-15,25H,5-13H2,1-4H3,(H2,21,22,23,24)
InChIKeyJOGCBIYCSDBSMT-UHFFFAOYSA-N
MW405.55 g/mol
LogP3.00
Rot. Bonds7

About 5-nitro-6-N-(2-piperidin-1-ylethyl)-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-4,6-diamine

5-nitro-6-N-(2-piperidin-1-ylethyl)-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-4,6-diamine (PubChem CID 22526030) has the molecular formula C20H35N7O2 and a molecular weight of 405.55 g/mol. Its IUPAC name is 5-nitro-6-N-(2-piperidin-1-ylethyl)-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name5-nitro-6-N-(2-piperidin-1-ylethyl)-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-4,6-diamine
PubChem CID22526030
Molecular FormulaC20H35N7O2
Molecular Weight405.55 g/mol
Exact Mass405.29
IUPAC Name5-nitro-6-N-(2-piperidin-1-ylethyl)-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-4,6-diamine
SMILESCC1(C)CC(Nc2ncnc(NCCN3CCCCC3)c2[N+](=O)[O-])CC(C)(C)N1
InChIInChI=1S/C20H35N7O2/c1-19(2)12-15(13-20(3,4)25-19)24-18-16(27(28)29)17(22-14-23-18)21-8-11-26-9-6-5-7-10-26/h14-15,25H,5-13H2,1-4H3,(H2,21,22,23,24)
InChIKeyJOGCBIYCSDBSMT-UHFFFAOYSA-N
XLogP3.00
TPSA108.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.55
LogP ≤ 53.00
H-Bond Donors ≤ 53
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

4-N-cycloheptyl-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine
CID 22526142
5-nitro-4-N,6-N-bis(2-pyrrolidin-1-ylethyl)pyrimidine-4,6-diamine
CID 11959076
6-N-butyl-5-nitro-4-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine
CID 23486711
4-N-cycloheptyl-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine
CID 22538765
6-(2-ethylpiperidin-1-yl)-5-nitro-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-4-amine
CID 23492439
4-N-[(2-chlorophenyl)methyl]-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine
CID 22526145
6-(3,4-dihydro-2H-quinolin-1-yl)-5-nitro-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-4-amine
CID 22528361
6-N-(4-iodophenyl)-5-nitro-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-4,6-diamine
CID 22528376
4-N-[(4-chlorophenyl)methyl]-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine
CID 22526075
5-nitro-6-N-(2-piperidin-1-ylethyl)-4-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 23486506
4-N-cyclopentyl-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 23487432
4-methyl-N'-[5-nitro-6-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]benzenesulfonohydrazide
CID 22526100

Frequently Asked Questions

What is the IUPAC name of 5-nitro-6-N-(2-piperidin-1-ylethyl)-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-4,6-diamine?
The IUPAC name of 5-nitro-6-N-(2-piperidin-1-ylethyl)-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-4,6-diamine (CID 22526030) is 5-nitro-6-N-(2-piperidin-1-ylethyl)-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-4,6-diamine.
What is the SMILES notation for 5-nitro-6-N-(2-piperidin-1-ylethyl)-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-4,6-diamine?
The canonical SMILES for 5-nitro-6-N-(2-piperidin-1-ylethyl)-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-4,6-diamine is CC1(C)CC(Nc2ncnc(NCCN3CCCCC3)c2[N+](=O)[O-])CC(C)(C)N1.
What is the InChIKey of 5-nitro-6-N-(2-piperidin-1-ylethyl)-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-4,6-diamine?
The InChIKey is JOGCBIYCSDBSMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N7O2/c1-19(2)12-15(13-20(3,4)25-19)24-18-16(27(28)29)17(22-14-23-18)21-8-11-26-9-6-5-7-10-26/h14-15,25H,5-13H2,1-4H3,(H2,21,22,23,24).
What are the key properties of 5-nitro-6-N-(2-piperidin-1-ylethyl)-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-4,6-diamine?
5-nitro-6-N-(2-piperidin-1-ylethyl)-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-4,6-diamine has a molecular weight of 405.55 g/mol, XLogP of 3.00, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-6-N-(2-piperidin-1-ylethyl)-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-4,6-diamine is sourced from PubChem (CID 22526030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).