5-nitro-4-N,6-N-bis(2-pyrrolidin-1-ylethyl)pyrimidine-4,6-diamine

C16H27N7O2 — CID 11959076

IUPAC5-nitro-4-N,6-N-bis(2-pyrrolidin-1-ylethyl)pyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(NCCN2CCCC2)ncnc1NCCN1CCCC1
InChIInChI=1S/C16H27N7O2/c24-23(25)14-15(17-5-11-21-7-1-2-8-21)19-13-20-16(14)18-6-12-22-9-3-4-10-22/h13H,1-12H2,(H2,17,18,19,20)
InChIKeyUQBGBYUJGTWMIQ-UHFFFAOYSA-N
MW349.44 g/mol
LogP1.40
Rot. Bonds9

About 5-nitro-4-N,6-N-bis(2-pyrrolidin-1-ylethyl)pyrimidine-4,6-diamine

5-nitro-4-N,6-N-bis(2-pyrrolidin-1-ylethyl)pyrimidine-4,6-diamine (PubChem CID 11959076) has the molecular formula C16H27N7O2 and a molecular weight of 349.44 g/mol. Its IUPAC name is 5-nitro-4-N,6-N-bis(2-pyrrolidin-1-ylethyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name5-nitro-4-N,6-N-bis(2-pyrrolidin-1-ylethyl)pyrimidine-4,6-diamine
PubChem CID11959076
Molecular FormulaC16H27N7O2
Molecular Weight349.44 g/mol
Exact Mass349.22
IUPAC Name5-nitro-4-N,6-N-bis(2-pyrrolidin-1-ylethyl)pyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(NCCN2CCCC2)ncnc1NCCN1CCCC1
InChIInChI=1S/C16H27N7O2/c24-23(25)14-15(17-5-11-21-7-1-2-8-21)19-13-20-16(14)18-6-12-22-9-3-4-10-22/h13H,1-12H2,(H2,17,18,19,20)
InChIKeyUQBGBYUJGTWMIQ-UHFFFAOYSA-N
XLogP1.40
TPSA99.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 51.40
H-Bond Donors ≤ 52
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-butyl-5-nitro-4-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine
CID 23486711
4-N-cycloheptyl-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine
CID 22526142
4-N-[(4-chlorophenyl)methyl]-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine
CID 22526075
4-N-[(2-chlorophenyl)methyl]-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine
CID 22526145
5-nitro-6-N-(2-piperidin-1-ylethyl)-4-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 23486506
6-hydrazinyl-5-nitro-N-(2-thiomorpholin-4-ylethyl)pyrimidin-4-amine
CID 106327655
4-N-(3-bromophenyl)-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine
CID 22526114
5-nitro-6-N-(2-piperidin-1-ylethyl)-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-4,6-diamine
CID 22526030
4-methyl-N'-[5-nitro-6-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]benzenesulfonohydrazide
CID 22526100
4-N-cycloheptyl-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine
CID 22538765
4-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine
CID 2959291
2-nitro-N'-[5-nitro-6-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]benzohydrazide
CID 22526083

Frequently Asked Questions

What is the IUPAC name of 5-nitro-4-N,6-N-bis(2-pyrrolidin-1-ylethyl)pyrimidine-4,6-diamine?
The IUPAC name of 5-nitro-4-N,6-N-bis(2-pyrrolidin-1-ylethyl)pyrimidine-4,6-diamine (CID 11959076) is 5-nitro-4-N,6-N-bis(2-pyrrolidin-1-ylethyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 5-nitro-4-N,6-N-bis(2-pyrrolidin-1-ylethyl)pyrimidine-4,6-diamine?
The canonical SMILES for 5-nitro-4-N,6-N-bis(2-pyrrolidin-1-ylethyl)pyrimidine-4,6-diamine is O=[N+]([O-])c1c(NCCN2CCCC2)ncnc1NCCN1CCCC1.
What is the InChIKey of 5-nitro-4-N,6-N-bis(2-pyrrolidin-1-ylethyl)pyrimidine-4,6-diamine?
The InChIKey is UQBGBYUJGTWMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N7O2/c24-23(25)14-15(17-5-11-21-7-1-2-8-21)19-13-20-16(14)18-6-12-22-9-3-4-10-22/h13H,1-12H2,(H2,17,18,19,20).
What are the key properties of 5-nitro-4-N,6-N-bis(2-pyrrolidin-1-ylethyl)pyrimidine-4,6-diamine?
5-nitro-4-N,6-N-bis(2-pyrrolidin-1-ylethyl)pyrimidine-4,6-diamine has a molecular weight of 349.44 g/mol, XLogP of 1.40, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-4-N,6-N-bis(2-pyrrolidin-1-ylethyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 11959076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).