5-nitro-6-N-(2-piperidin-1-ylethyl)-4-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine

C20H28N6O2 — CID 23486506

IUPAC5-nitro-6-N-(2-piperidin-1-ylethyl)-4-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine
SMILESCC(C)c1ccc(Nc2ncnc(NCCN3CCCCC3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C20H28N6O2/c1-15(2)16-6-8-17(9-7-16)24-20-18(26(27)28)19(22-14-23-20)21-10-13-25-11-4-3-5-12-25/h6-9,14-15H,3-5,10-13H2,1-2H3,(H2,21,22,23,24)
InChIKeyVRRZKXBKUNXPCS-UHFFFAOYSA-N
MW384.48 g/mol
LogP4.15
Rot. Bonds8

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

5-nitro-6-N-(2-piperidin-1-ylethyl)-4-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine (PubChem CID 23486506) has the molecular formula C20H28N6O2 and a molecular weight of 384.48 g/mol. Its IUPAC name is 5-nitro-6-N-(2-piperidin-1-ylethyl)-4-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name5-nitro-6-N-(2-piperidin-1-ylethyl)-4-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine
PubChem CID23486506
Molecular FormulaC20H28N6O2
Molecular Weight384.48 g/mol
Exact Mass384.23
IUPAC Name5-nitro-6-N-(2-piperidin-1-ylethyl)-4-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine
SMILESCC(C)c1ccc(Nc2ncnc(NCCN3CCCCC3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C20H28N6O2/c1-15(2)16-6-8-17(9-7-16)24-20-18(26(27)28)19(22-14-23-20)21-10-13-25-11-4-3-5-12-25/h6-9,14-15H,3-5,10-13H2,1-2H3,(H2,21,22,23,24)
InChIKeyVRRZKXBKUNXPCS-UHFFFAOYSA-N
XLogP4.15
TPSA96.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 54.15
H-Bond Donors ≤ 52
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

5-nitro-4-N,6-N-bis(2-pyrrolidin-1-ylethyl)pyrimidine-4,6-diamine
CID 11959076
4-N-(3-bromophenyl)-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine
CID 22526114
6-N-butyl-5-nitro-4-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine
CID 23486711
4-N-(4-fluorophenyl)-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine
CID 22533352
4-N-cycloheptyl-5-nitro-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 23486634
N-[4-[[6-(2-morpholin-4-ylethylamino)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 22538128
4-N-[(4-chlorophenyl)methyl]-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine
CID 22526075
1-[4-[[6-(2-morpholin-4-ylethylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 22533671
4-N-[(2-chlorophenyl)methyl]-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine
CID 22526145
4-N-cycloheptyl-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine
CID 22526142
6-(2-tert-butylhydrazinyl)-5-nitro-N-(4-propan-2-ylphenyl)pyrimidin-4-amine
CID 23486602
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-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine?
The IUPAC name of 5-nitro-6-N-(2-piperidin-1-ylethyl)-4-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine (CID 23486506) is 5-nitro-6-N-(2-piperidin-1-ylethyl)-4-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 5-nitro-6-N-(2-piperidin-1-ylethyl)-4-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine?
The canonical SMILES for 5-nitro-6-N-(2-piperidin-1-ylethyl)-4-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine is CC(C)c1ccc(Nc2ncnc(NCCN3CCCCC3)c2[N+](=O)[O-])cc1.
What is the InChIKey of 5-nitro-6-N-(2-piperidin-1-ylethyl)-4-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine?
The InChIKey is VRRZKXBKUNXPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O2/c1-15(2)16-6-8-17(9-7-16)24-20-18(26(27)28)19(22-14-23-20)21-10-13-25-11-4-3-5-12-25/h6-9,14-15H,3-5,10-13H2,1-2H3,(H2,21,22,23,24).
What are the key properties of 5-nitro-6-N-(2-piperidin-1-ylethyl)-4-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine?
5-nitro-6-N-(2-piperidin-1-ylethyl)-4-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine has a molecular weight of 384.48 g/mol, XLogP of 4.15, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-6-N-(2-piperidin-1-ylethyl)-4-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 23486506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).