4-ethyl-2-(4-nitrophenyl)-6-[(3R)-3-[(sulfamoylamino)methyl]piperidin-1-yl]pyrimidine

C18H24N6O4S — CID 52519796

IUPAC4-ethyl-2-(4-nitrophenyl)-6-[(3R)-3-[(sulfamoylamino)methyl]piperidin-1-yl]pyrimidine
SMILESCCc1cc(N2CCC[C@@H](CNS(N)(=O)=O)C2)nc(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C18H24N6O4S/c1-2-15-10-17(23-9-3-4-13(12-23)11-20-29(19,27)28)22-18(21-15)14-5-7-16(8-6-14)24(25)26/h5-8,10,13,20H,2-4,9,11-12H2,1H3,(H2,19,27,28)/t13-/m0/s1
InChIKeyOXPWPZBVTGGFSR-ZDUSSCGKSA-N
MW420.50 g/mol
LogP1.62
Rot. Bonds7

About 4-ethyl-2-(4-nitrophenyl)-6-[(3R)-3-[(sulfamoylamino)methyl]piperidin-1-yl]pyrimidine

4-ethyl-2-(4-nitrophenyl)-6-[(3R)-3-[(sulfamoylamino)methyl]piperidin-1-yl]pyrimidine (PubChem CID 52519796) has the molecular formula C18H24N6O4S and a molecular weight of 420.50 g/mol. Its IUPAC name is 4-ethyl-2-(4-nitrophenyl)-6-[(3R)-3-[(sulfamoylamino)methyl]piperidin-1-yl]pyrimidine.

Molecular Properties

Compound Name4-ethyl-2-(4-nitrophenyl)-6-[(3R)-3-[(sulfamoylamino)methyl]piperidin-1-yl]pyrimidine
PubChem CID52519796
Molecular FormulaC18H24N6O4S
Molecular Weight420.50 g/mol
Exact Mass420.16
IUPAC Name4-ethyl-2-(4-nitrophenyl)-6-[(3R)-3-[(sulfamoylamino)methyl]piperidin-1-yl]pyrimidine
SMILESCCc1cc(N2CCC[C@@H](CNS(N)(=O)=O)C2)nc(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C18H24N6O4S/c1-2-15-10-17(23-9-3-4-13(12-23)11-20-29(19,27)28)22-18(21-15)14-5-7-16(8-6-14)24(25)26/h5-8,10,13,20H,2-4,9,11-12H2,1H3,(H2,19,27,28)/t13-/m0/s1
InChIKeyOXPWPZBVTGGFSR-ZDUSSCGKSA-N
XLogP1.62
TPSA144.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 51.62
H-Bond Donors ≤ 52
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

4-ethyl-2-pyridin-4-yl-6-[3-[(sulfamoylamino)methyl]piperidin-1-yl]pyrimidine
CID 133294152
2-[1-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]piperidin-3-yl]acetamide
CID 133355905
trans-(1R,2R)-2-[4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]piperazin-1-yl]cyclopentan-1-ol
CID 97185430
cyclopropyl-[4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 133499058
N-(cyclobutylmethyl)-6-ethyl-2-(4-nitrophenyl)pyrimidin-4-amine
CID 60567693
1-[4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 133285317
4-ethyl-2-(4-nitrophenyl)-6-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]pyrimidine
CID 133279796
N-[[1-(5-nitro-2-pyridinyl)piperidin-3-yl]methyl]methanesulfonamide
CID 42960358
[(3S)-1-(6-ethyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-3-yl]methanol
CID 95337185
1-[[1-(6-ethyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-3-yl]methyl]-3-(4-methylphenyl)urea
CID 133294107
3-[1-(6-ethyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-3-yl]propanamide
CID 133294209
4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]-2-thiophen-2-ylmorpholine
CID 133363720

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-(4-nitrophenyl)-6-[(3R)-3-[(sulfamoylamino)methyl]piperidin-1-yl]pyrimidine?
The IUPAC name of 4-ethyl-2-(4-nitrophenyl)-6-[(3R)-3-[(sulfamoylamino)methyl]piperidin-1-yl]pyrimidine (CID 52519796) is 4-ethyl-2-(4-nitrophenyl)-6-[(3R)-3-[(sulfamoylamino)methyl]piperidin-1-yl]pyrimidine.
What is the SMILES notation for 4-ethyl-2-(4-nitrophenyl)-6-[(3R)-3-[(sulfamoylamino)methyl]piperidin-1-yl]pyrimidine?
The canonical SMILES for 4-ethyl-2-(4-nitrophenyl)-6-[(3R)-3-[(sulfamoylamino)methyl]piperidin-1-yl]pyrimidine is CCc1cc(N2CCC[C@@H](CNS(N)(=O)=O)C2)nc(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 4-ethyl-2-(4-nitrophenyl)-6-[(3R)-3-[(sulfamoylamino)methyl]piperidin-1-yl]pyrimidine?
The InChIKey is OXPWPZBVTGGFSR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H24N6O4S/c1-2-15-10-17(23-9-3-4-13(12-23)11-20-29(19,27)28)22-18(21-15)14-5-7-16(8-6-14)24(25)26/h5-8,10,13,20H,2-4,9,11-12H2,1H3,(H2,19,27,28)/t13-/m0/s1.
What are the key properties of 4-ethyl-2-(4-nitrophenyl)-6-[(3R)-3-[(sulfamoylamino)methyl]piperidin-1-yl]pyrimidine?
4-ethyl-2-(4-nitrophenyl)-6-[(3R)-3-[(sulfamoylamino)methyl]piperidin-1-yl]pyrimidine has a molecular weight of 420.50 g/mol, XLogP of 1.62, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-(4-nitrophenyl)-6-[(3R)-3-[(sulfamoylamino)methyl]piperidin-1-yl]pyrimidine is sourced from PubChem (CID 52519796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).