N-[4-[[6-[methyl-(1-methylpiperidin-4-yl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide

C19H25N7O3 — CID 22538130

IUPACN-[4-[[6-[methyl-(1-methylpiperidin-4-yl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2ncnc(N(C)C3CCN(C)CC3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C19H25N7O3/c1-13(27)22-14-4-6-15(7-5-14)23-18-17(26(28)29)19(21-12-20-18)25(3)16-8-10-24(2)11-9-16/h4-7,12,16H,8-11H2,1-3H3,(H,22,27)(H,20,21,23)
InChIKeyLERHXMCCKDEIAU-UHFFFAOYSA-N
MW399.46 g/mol
LogP2.62
Rot. Bonds6

About N-[4-[[6-[methyl-(1-methylpiperidin-4-yl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide

N-[4-[[6-[methyl-(1-methylpiperidin-4-yl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide (PubChem CID 22538130) has the molecular formula C19H25N7O3 and a molecular weight of 399.46 g/mol. Its IUPAC name is N-[4-[[6-[methyl-(1-methylpiperidin-4-yl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[6-[methyl-(1-methylpiperidin-4-yl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
PubChem CID22538130
Molecular FormulaC19H25N7O3
Molecular Weight399.46 g/mol
Exact Mass399.20
IUPAC NameN-[4-[[6-[methyl-(1-methylpiperidin-4-yl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2ncnc(N(C)C3CCN(C)CC3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C19H25N7O3/c1-13(27)22-14-4-6-15(7-5-14)23-18-17(26(28)29)19(21-12-20-18)25(3)16-8-10-24(2)11-9-16/h4-7,12,16H,8-11H2,1-3H3,(H,22,27)(H,20,21,23)
InChIKeyLERHXMCCKDEIAU-UHFFFAOYSA-N
XLogP2.62
TPSA116.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 52.62
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-(3,5-dimethylphenyl)-4-N-methyl-4-N-(1-methylpiperidin-4-yl)-5-nitropyrimidine-4,6-diamine
CID 23479545
N-[4-[[6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 23490197
6-N-(2,4-difluorophenyl)-4-N-methyl-4-N-(1-methylpiperidin-4-yl)-5-nitropyrimidine-4,6-diamine
CID 22538671
4-methyl-N'-[6-[methyl-(1-methylpiperidin-4-yl)amino]-5-nitropyrimidin-4-yl]benzenesulfonohydrazide
CID 22536936
N'-[6-[methyl-(1-methylpiperidin-4-yl)amino]-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide
CID 22536366
4-N-methyl-6-N-(6-methyl-1,3-benzothiazol-2-yl)-4-N-(1-methylpiperidin-4-yl)-5-nitropyrimidine-4,6-diamine
CID 22534484
N-[4-[[6-(4-ethylanilino)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 23482971
N-[4-[[6-[ethyl(2-hydroxyethyl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 23493220
N-[4-[[6-[bis(2-methoxyethyl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 23493727
4-[[6-(dimethylamino)-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 23489023
N-cyclopropyl-6-hydrazinyl-N-methyl-5-nitropyrimidin-4-amine
CID 80944111
N-methyl-N-(1-methylpiperidin-4-yl)-5-nitro-6-piperidin-1-ylpyrimidin-4-amine
CID 23489477

Frequently Asked Questions

What is the IUPAC name of N-[4-[[6-[methyl-(1-methylpiperidin-4-yl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide?
The IUPAC name of N-[4-[[6-[methyl-(1-methylpiperidin-4-yl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide (CID 22538130) is N-[4-[[6-[methyl-(1-methylpiperidin-4-yl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[4-[[6-[methyl-(1-methylpiperidin-4-yl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[4-[[6-[methyl-(1-methylpiperidin-4-yl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide is CC(=O)Nc1ccc(Nc2ncnc(N(C)C3CCN(C)CC3)c2[N+](=O)[O-])cc1.
What is the InChIKey of N-[4-[[6-[methyl-(1-methylpiperidin-4-yl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide?
The InChIKey is LERHXMCCKDEIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N7O3/c1-13(27)22-14-4-6-15(7-5-14)23-18-17(26(28)29)19(21-12-20-18)25(3)16-8-10-24(2)11-9-16/h4-7,12,16H,8-11H2,1-3H3,(H,22,27)(H,20,21,23).
What are the key properties of N-[4-[[6-[methyl-(1-methylpiperidin-4-yl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide?
N-[4-[[6-[methyl-(1-methylpiperidin-4-yl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide has a molecular weight of 399.46 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[6-[methyl-(1-methylpiperidin-4-yl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide is sourced from PubChem (CID 22538130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).