2-N-(naphthalen-1-ylmethyl)-5-nitro-4-N-(piperidin-4-ylmethyl)pyrimidine-2,4-diamine

C21H24N6O2 — CID 10046040

IUPAC2-N-(naphthalen-1-ylmethyl)-5-nitro-4-N-(piperidin-4-ylmethyl)pyrimidine-2,4-diamine
SMILESO=[N+]([O-])c1cnc(NCc2cccc3ccccc23)nc1NCC1CCNCC1
InChIInChI=1S/C21H24N6O2/c28-27(29)19-14-25-21(26-20(19)23-12-15-8-10-22-11-9-15)24-13-17-6-3-5-16-4-1-2-7-18(16)17/h1-7,14-15,22H,8-13H2,(H2,23,24,25,26)
InChIKeyYXZZADCCROTROU-UHFFFAOYSA-N
MW392.46 g/mol
LogP3.56
Rot. Bonds7

About 2-N-(naphthalen-1-ylmethyl)-5-nitro-4-N-(piperidin-4-ylmethyl)pyrimidine-2,4-diamine

2-N-(naphthalen-1-ylmethyl)-5-nitro-4-N-(piperidin-4-ylmethyl)pyrimidine-2,4-diamine (PubChem CID 10046040) has the molecular formula C21H24N6O2 and a molecular weight of 392.46 g/mol. Its IUPAC name is 2-N-(naphthalen-1-ylmethyl)-5-nitro-4-N-(piperidin-4-ylmethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(naphthalen-1-ylmethyl)-5-nitro-4-N-(piperidin-4-ylmethyl)pyrimidine-2,4-diamine
PubChem CID10046040
Molecular FormulaC21H24N6O2
Molecular Weight392.46 g/mol
Exact Mass392.20
IUPAC Name2-N-(naphthalen-1-ylmethyl)-5-nitro-4-N-(piperidin-4-ylmethyl)pyrimidine-2,4-diamine
SMILESO=[N+]([O-])c1cnc(NCc2cccc3ccccc23)nc1NCC1CCNCC1
InChIInChI=1S/C21H24N6O2/c28-27(29)19-14-25-21(26-20(19)23-12-15-8-10-22-11-9-15)24-13-17-6-3-5-16-4-1-2-7-18(16)17/h1-7,14-15,22H,8-13H2,(H2,23,24,25,26)
InChIKeyYXZZADCCROTROU-UHFFFAOYSA-N
XLogP3.56
TPSA105.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.56
H-Bond Donors ≤ 53
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-(piperidin-4-ylmethyl)-2-N-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]methyl]pyrimidine-2,4-diamine
CID 150862296
[4-[[[2-[(3-bromo-2-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]methanol
CID 69151135
[4-[[[2-[[3-[6-(aminomethyl)-3-pyridinyl]-2-methylphenyl]methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]methanol
CID 24768704
5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]-4-N-[[4-[[2-(trifluoromethyl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidine-2,4-diamine
CID 87762649
(2S)-N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidine-2-carboxamide
CID 69337617
4-N-[[3-(aminomethyl)cyclohexyl]methyl]-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;2-N-[(2-chlorophenyl)methyl]-4-N-[[4-[(dimethylamino)methyl]cyclohexyl]methyl]-5-nitropyrimidine-2,4-diamine
CID 159943213
[3-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]phenyl]methanesulfonamide
CID 140540666
4-N-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-(1-phenylcyclopropyl)pyrimidine-2,4-diamine
CID 10250159
1-(naphthalen-1-ylmethyl)-3-(piperidin-4-ylmethyl)urea
CID 22719668
3-nitro-N-[[(3R)-pyrrolidin-3-yl]methyl]pyridin-2-amine;hydrochloride
CID 71008351
(2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropanal
CID 91195129
N-[4-[[[2-[[3-[3-(aminomethyl)phenyl]-2-methylphenyl]methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]methanesulfonamide
CID 24768755

Frequently Asked Questions

What is the IUPAC name of 2-N-(naphthalen-1-ylmethyl)-5-nitro-4-N-(piperidin-4-ylmethyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(naphthalen-1-ylmethyl)-5-nitro-4-N-(piperidin-4-ylmethyl)pyrimidine-2,4-diamine (CID 10046040) is 2-N-(naphthalen-1-ylmethyl)-5-nitro-4-N-(piperidin-4-ylmethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(naphthalen-1-ylmethyl)-5-nitro-4-N-(piperidin-4-ylmethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(naphthalen-1-ylmethyl)-5-nitro-4-N-(piperidin-4-ylmethyl)pyrimidine-2,4-diamine is O=[N+]([O-])c1cnc(NCc2cccc3ccccc23)nc1NCC1CCNCC1.
What is the InChIKey of 2-N-(naphthalen-1-ylmethyl)-5-nitro-4-N-(piperidin-4-ylmethyl)pyrimidine-2,4-diamine?
The InChIKey is YXZZADCCROTROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O2/c28-27(29)19-14-25-21(26-20(19)23-12-15-8-10-22-11-9-15)24-13-17-6-3-5-16-4-1-2-7-18(16)17/h1-7,14-15,22H,8-13H2,(H2,23,24,25,26).
What are the key properties of 2-N-(naphthalen-1-ylmethyl)-5-nitro-4-N-(piperidin-4-ylmethyl)pyrimidine-2,4-diamine?
2-N-(naphthalen-1-ylmethyl)-5-nitro-4-N-(piperidin-4-ylmethyl)pyrimidine-2,4-diamine has a molecular weight of 392.46 g/mol, XLogP of 3.56, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(naphthalen-1-ylmethyl)-5-nitro-4-N-(piperidin-4-ylmethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 10046040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).