6-[(2-methoxyphenyl)methyl]-4-N-[(1-methylpiperidin-4-yl)methyl]-5-nitropyrimidine-2,4-diamine

C19H26N6O3 — CID 68798682

IUPAC6-[(2-methoxyphenyl)methyl]-4-N-[(1-methylpiperidin-4-yl)methyl]-5-nitropyrimidine-2,4-diamine
SMILESCOc1ccccc1Cc1nc(N)nc(NCC2CCN(C)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C19H26N6O3/c1-24-9-7-13(8-10-24)12-21-18-17(25(26)27)15(22-19(20)23-18)11-14-5-3-4-6-16(14)28-2/h3-6,13H,7-12H2,1-2H3,(H3,20,21,22,23)
InChIKeyAHJINCWKYPQJTH-UHFFFAOYSA-N
MW386.46 g/mol
LogP2.32
Rot. Bonds7

About 6-[(2-methoxyphenyl)methyl]-4-N-[(1-methylpiperidin-4-yl)methyl]-5-nitropyrimidine-2,4-diamine

6-[(2-methoxyphenyl)methyl]-4-N-[(1-methylpiperidin-4-yl)methyl]-5-nitropyrimidine-2,4-diamine (PubChem CID 68798682) has the molecular formula C19H26N6O3 and a molecular weight of 386.46 g/mol. Its IUPAC name is 6-[(2-methoxyphenyl)methyl]-4-N-[(1-methylpiperidin-4-yl)methyl]-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-[(2-methoxyphenyl)methyl]-4-N-[(1-methylpiperidin-4-yl)methyl]-5-nitropyrimidine-2,4-diamine
PubChem CID68798682
Molecular FormulaC19H26N6O3
Molecular Weight386.46 g/mol
Exact Mass386.21
IUPAC Name6-[(2-methoxyphenyl)methyl]-4-N-[(1-methylpiperidin-4-yl)methyl]-5-nitropyrimidine-2,4-diamine
SMILESCOc1ccccc1Cc1nc(N)nc(NCC2CCN(C)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C19H26N6O3/c1-24-9-7-13(8-10-24)12-21-18-17(25(26)27)15(22-19(20)23-18)11-14-5-3-4-6-16(14)28-2/h3-6,13H,7-12H2,1-2H3,(H3,20,21,22,23)
InChIKeyAHJINCWKYPQJTH-UHFFFAOYSA-N
XLogP2.32
TPSA119.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 52.32
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

4-N-[[4-(aminomethyl)cyclohexyl]methyl]-6-[(2-aminophenyl)methyl]-5-nitropyrimidine-2,4-diamine
CID 68798781
4-N-[[4-(aminomethyl)cyclohexyl]methyl]-6-[(3-chloro-2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine
CID 90816595
4-N-[[4-(aminomethyl)cyclohexyl]methyl]-6-[(3-aminophenyl)methyl]-5-nitropyrimidine-2,4-diamine
CID 68798660
1-methyl-4-[(1-methylpiperidin-4-yl)methylamino]-3-nitroquinolin-2-one
CID 126839025
3-N-[(1-methylpiperidin-4-yl)methyl]quinoxaline-2,3-diamine
CID 102984126
4-N-[2-(2-methoxyphenyl)ethyl]-5-nitropyrimidine-2,4-diamine
CID 106262701
4-N-[(1-methylpyrrolidin-3-yl)methyl]quinazoline-2,4-diamine
CID 80789448
6-N-ethyl-2-N-[(1-methylpiperidin-4-yl)methyl]-3-nitropyridine-2,6-diamine
CID 80790831
5-methyl-4-N-[(1-methylpiperidin-4-yl)methyl]pyrimidine-2,4-diamine
CID 80811968
2-chloro-N-[(1-methylpiperidin-4-yl)methyl]-5-nitropyrimidin-4-amine
CID 114043245
4-N-[(1-methylpiperidin-4-yl)methyl]pyrimidine-2,4,6-triamine
CID 80812495
3-N-[(1-methylpyrrolidin-3-yl)methyl]quinoxaline-2,3-diamine
CID 102983765

Frequently Asked Questions

What is the IUPAC name of 6-[(2-methoxyphenyl)methyl]-4-N-[(1-methylpiperidin-4-yl)methyl]-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 6-[(2-methoxyphenyl)methyl]-4-N-[(1-methylpiperidin-4-yl)methyl]-5-nitropyrimidine-2,4-diamine (CID 68798682) is 6-[(2-methoxyphenyl)methyl]-4-N-[(1-methylpiperidin-4-yl)methyl]-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 6-[(2-methoxyphenyl)methyl]-4-N-[(1-methylpiperidin-4-yl)methyl]-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 6-[(2-methoxyphenyl)methyl]-4-N-[(1-methylpiperidin-4-yl)methyl]-5-nitropyrimidine-2,4-diamine is COc1ccccc1Cc1nc(N)nc(NCC2CCN(C)CC2)c1[N+](=O)[O-].
What is the InChIKey of 6-[(2-methoxyphenyl)methyl]-4-N-[(1-methylpiperidin-4-yl)methyl]-5-nitropyrimidine-2,4-diamine?
The InChIKey is AHJINCWKYPQJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O3/c1-24-9-7-13(8-10-24)12-21-18-17(25(26)27)15(22-19(20)23-18)11-14-5-3-4-6-16(14)28-2/h3-6,13H,7-12H2,1-2H3,(H3,20,21,22,23).
What are the key properties of 6-[(2-methoxyphenyl)methyl]-4-N-[(1-methylpiperidin-4-yl)methyl]-5-nitropyrimidine-2,4-diamine?
6-[(2-methoxyphenyl)methyl]-4-N-[(1-methylpiperidin-4-yl)methyl]-5-nitropyrimidine-2,4-diamine has a molecular weight of 386.46 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-methoxyphenyl)methyl]-4-N-[(1-methylpiperidin-4-yl)methyl]-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 68798682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).