N-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-4-nitro-1H-pyrazole-5-carboxamide

C21H25N9O4 — CID 22353404

IUPACN-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-4-nitro-1H-pyrazole-5-carboxamide
SMILESCC(=O)NCCNc1nc(-c2ccccc2)nc(NCCNC(=O)c2[nH]ncc2[N+](=O)[O-])c1C
InChIInChI=1S/C21H25N9O4/c1-13-18(23-9-8-22-14(2)31)27-20(15-6-4-3-5-7-15)28-19(13)24-10-11-25-21(32)17-16(30(33)34)12-26-29-17/h3-7,12H,8-11H2,1-2H3,(H,22,31)(H,25,32)(H,26,29)(H2,23,24,27,28)
InChIKeyDZMKLRXPQVVKFX-UHFFFAOYSA-N
MW467.49 g/mol
LogP1.47
Rot. Bonds11

About N-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-4-nitro-1H-pyrazole-5-carboxamide

N-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-4-nitro-1H-pyrazole-5-carboxamide (PubChem CID 22353404) has the molecular formula C21H25N9O4 and a molecular weight of 467.49 g/mol. Its IUPAC name is N-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-4-nitro-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-4-nitro-1H-pyrazole-5-carboxamide
PubChem CID22353404
Molecular FormulaC21H25N9O4
Molecular Weight467.49 g/mol
Exact Mass467.20
IUPAC NameN-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-4-nitro-1H-pyrazole-5-carboxamide
SMILESCC(=O)NCCNc1nc(-c2ccccc2)nc(NCCNC(=O)c2[nH]ncc2[N+](=O)[O-])c1C
InChIInChI=1S/C21H25N9O4/c1-13-18(23-9-8-22-14(2)31)27-20(15-6-4-3-5-7-15)28-19(13)24-10-11-25-21(32)17-16(30(33)34)12-26-29-17/h3-7,12H,8-11H2,1-2H3,(H,22,31)(H,25,32)(H,26,29)(H2,23,24,27,28)
InChIKeyDZMKLRXPQVVKFX-UHFFFAOYSA-N
XLogP1.47
TPSA179.86 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.49
LogP ≤ 51.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-4-methylsulfonylbenzamide
CID 22378852
N-[2-[(6-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]ethyl]acetamide
CID 10108600
(E)-N-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-3-phenylprop-2-enamide
CID 22378945
N-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-4-cyclohexylbenzamide
CID 68537128
N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)-5-methylpyrimidin-4-yl]amino]ethyl]-2-phenylacetamide
CID 22353370
N-[2-[(5-nitro-6-phenyl-2-pyridinyl)amino]ethyl]acetamide
CID 133407553
N-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-2-(4-chlorophenyl)sulfanylacetamide
CID 22378882
N-hexyl-4-nitro-1H-pyrazole-5-carboxamide
CID 2840083
N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)-5-methylpyrimidin-4-yl]amino]ethyl]-5-methyl-2-phenyltriazole-4-carboxamide
CID 22378817
N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)-5-methylpyrimidin-4-yl]amino]ethyl]isoquinoline-3-carboxamide
CID 22379232
N-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 22379033
N-[2-[[6-chloro-5-methyl-2-(4-methylphenyl)pyrimidin-4-yl]amino]ethyl]acetamide
CID 142259333

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-4-nitro-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-4-nitro-1H-pyrazole-5-carboxamide (CID 22353404) is N-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-4-nitro-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-4-nitro-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-4-nitro-1H-pyrazole-5-carboxamide is CC(=O)NCCNc1nc(-c2ccccc2)nc(NCCNC(=O)c2[nH]ncc2[N+](=O)[O-])c1C.
What is the InChIKey of N-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-4-nitro-1H-pyrazole-5-carboxamide?
The InChIKey is DZMKLRXPQVVKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N9O4/c1-13-18(23-9-8-22-14(2)31)27-20(15-6-4-3-5-7-15)28-19(13)24-10-11-25-21(32)17-16(30(33)34)12-26-29-17/h3-7,12H,8-11H2,1-2H3,(H,22,31)(H,25,32)(H,26,29)(H2,23,24,27,28).
What are the key properties of N-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-4-nitro-1H-pyrazole-5-carboxamide?
N-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-4-nitro-1H-pyrazole-5-carboxamide has a molecular weight of 467.49 g/mol, XLogP of 1.47, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-4-nitro-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 22353404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).