N-tert-butyl-4-[6-methyl-5-[(2-nitrophenyl)methyl]-2-phenylpyrimidin-4-yl]piperazine-1-carboxamide

C27H32N6O3 — CID 83286415

IUPACN-tert-butyl-4-[6-methyl-5-[(2-nitrophenyl)methyl]-2-phenylpyrimidin-4-yl]piperazine-1-carboxamide
SMILESCc1nc(-c2ccccc2)nc(N2CCN(C(=O)NC(C)(C)C)CC2)c1Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C27H32N6O3/c1-19-22(18-21-12-8-9-13-23(21)33(35)36)25(29-24(28-19)20-10-6-5-7-11-20)31-14-16-32(17-15-31)26(34)30-27(2,3)4/h5-13H,14-18H2,1-4H3,(H,30,34)
InChIKeyAJIIKDGMTVIBQN-UHFFFAOYSA-N
MW488.59 g/mol
LogP4.58
Rot. Bonds5

About N-tert-butyl-4-[6-methyl-5-[(2-nitrophenyl)methyl]-2-phenylpyrimidin-4-yl]piperazine-1-carboxamide

N-tert-butyl-4-[6-methyl-5-[(2-nitrophenyl)methyl]-2-phenylpyrimidin-4-yl]piperazine-1-carboxamide (PubChem CID 83286415) has the molecular formula C27H32N6O3 and a molecular weight of 488.59 g/mol. Its IUPAC name is N-tert-butyl-4-[6-methyl-5-[(2-nitrophenyl)methyl]-2-phenylpyrimidin-4-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-4-[6-methyl-5-[(2-nitrophenyl)methyl]-2-phenylpyrimidin-4-yl]piperazine-1-carboxamide
PubChem CID83286415
Molecular FormulaC27H32N6O3
Molecular Weight488.59 g/mol
Exact Mass488.25
IUPAC NameN-tert-butyl-4-[6-methyl-5-[(2-nitrophenyl)methyl]-2-phenylpyrimidin-4-yl]piperazine-1-carboxamide
SMILESCc1nc(-c2ccccc2)nc(N2CCN(C(=O)NC(C)(C)C)CC2)c1Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C27H32N6O3/c1-19-22(18-21-12-8-9-13-23(21)33(35)36)25(29-24(28-19)20-10-6-5-7-11-20)31-14-16-32(17-15-31)26(34)30-27(2,3)4/h5-13H,14-18H2,1-4H3,(H,30,34)
InChIKeyAJIIKDGMTVIBQN-UHFFFAOYSA-N
XLogP4.58
TPSA104.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-tert-butyl-4-[2-cyclopropyl-5-[(2-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]piperazine-1-carboxamide
CID 91633026
[4-[5-[(2-fluorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]piperazin-1-yl]-(oxolan-3-yl)methanone
CID 83286355
(3S)-3,5,5-trimethyl-1-[4-[6-methyl-5-[(4-nitrophenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]hexan-1-one
CID 93122049
[4-(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)piperazin-1-yl]-cyclopropylmethanone
CID 5181766
N-tert-butyl-4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazine-1-carboxamide
CID 3881174
4-[5-[(4-chlorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 42775146
N-tert-butyl-4-[6-(methoxymethyl)-2-phenyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]piperazine-1-carboxamide
CID 83279689
1-[4-[6-methyl-5-[(4-nitrophenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]propan-2-ol
CID 42844368
[4-(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)piperazin-1-yl]-(2-fluorophenyl)methanone
CID 3452300
2-(2-nitrophenyl)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 56537459
(2S)-1-[4-(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)piperazin-1-yl]-2-methylbut-3-en-2-ol
CID 93224590
1-[4-[6-methyl-5-[(2-methylphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-2-ol
CID 46029519

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[6-methyl-5-[(2-nitrophenyl)methyl]-2-phenylpyrimidin-4-yl]piperazine-1-carboxamide?
The IUPAC name of N-tert-butyl-4-[6-methyl-5-[(2-nitrophenyl)methyl]-2-phenylpyrimidin-4-yl]piperazine-1-carboxamide (CID 83286415) is N-tert-butyl-4-[6-methyl-5-[(2-nitrophenyl)methyl]-2-phenylpyrimidin-4-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-tert-butyl-4-[6-methyl-5-[(2-nitrophenyl)methyl]-2-phenylpyrimidin-4-yl]piperazine-1-carboxamide?
The canonical SMILES for N-tert-butyl-4-[6-methyl-5-[(2-nitrophenyl)methyl]-2-phenylpyrimidin-4-yl]piperazine-1-carboxamide is Cc1nc(-c2ccccc2)nc(N2CCN(C(=O)NC(C)(C)C)CC2)c1Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-tert-butyl-4-[6-methyl-5-[(2-nitrophenyl)methyl]-2-phenylpyrimidin-4-yl]piperazine-1-carboxamide?
The InChIKey is AJIIKDGMTVIBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O3/c1-19-22(18-21-12-8-9-13-23(21)33(35)36)25(29-24(28-19)20-10-6-5-7-11-20)31-14-16-32(17-15-31)26(34)30-27(2,3)4/h5-13H,14-18H2,1-4H3,(H,30,34).
What are the key properties of N-tert-butyl-4-[6-methyl-5-[(2-nitrophenyl)methyl]-2-phenylpyrimidin-4-yl]piperazine-1-carboxamide?
N-tert-butyl-4-[6-methyl-5-[(2-nitrophenyl)methyl]-2-phenylpyrimidin-4-yl]piperazine-1-carboxamide has a molecular weight of 488.59 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[6-methyl-5-[(2-nitrophenyl)methyl]-2-phenylpyrimidin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 83286415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).