tert-butyl 3-[[6-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-5-nitropyrimidin-4-yl]amino]propanoate

C22H26ClN5O4 — CID 3733267

IUPACtert-butyl 3-[[6-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-5-nitropyrimidin-4-yl]amino]propanoate
SMILESCC(C)(C)OC(=O)CCNc1ncnc(N2CC=C(c3ccc(Cl)cc3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C22H26ClN5O4/c1-22(2,3)32-18(29)8-11-24-20-19(28(30)31)21(26-14-25-20)27-12-9-16(10-13-27)15-4-6-17(23)7-5-15/h4-7,9,14H,8,10-13H2,1-3H3,(H,24,25,26)
InChIKeyIHKUXCVRXIXRNX-UHFFFAOYSA-N
MW459.93 g/mol
LogP4.48
Rot. Bonds7

About tert-butyl 3-[[6-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-5-nitropyrimidin-4-yl]amino]propanoate

tert-butyl 3-[[6-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-5-nitropyrimidin-4-yl]amino]propanoate (PubChem CID 3733267) has the molecular formula C22H26ClN5O4 and a molecular weight of 459.93 g/mol. Its IUPAC name is tert-butyl 3-[[6-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-5-nitropyrimidin-4-yl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[[6-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-5-nitropyrimidin-4-yl]amino]propanoate
PubChem CID3733267
Molecular FormulaC22H26ClN5O4
Molecular Weight459.93 g/mol
Exact Mass459.17
IUPAC Nametert-butyl 3-[[6-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-5-nitropyrimidin-4-yl]amino]propanoate
SMILESCC(C)(C)OC(=O)CCNc1ncnc(N2CC=C(c3ccc(Cl)cc3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C22H26ClN5O4/c1-22(2,3)32-18(29)8-11-24-20-19(28(30)31)21(26-14-25-20)27-12-9-16(10-13-27)15-4-6-17(23)7-5-15/h4-7,9,14H,8,10-13H2,1-3H3,(H,24,25,26)
InChIKeyIHKUXCVRXIXRNX-UHFFFAOYSA-N
XLogP4.48
TPSA110.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.93
LogP ≤ 54.48
H-Bond Donors ≤ 51
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

tert-butyl 3-[[5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]amino]propanoate
CID 3872326
6-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-N-cyclopentyl-5-nitro-N-prop-2-enylpyrimidin-4-amine
CID 3763564
methyl 6-[(5-nitro-6-piperidin-1-ylpyrimidin-4-yl)amino]hexanoate
CID 3859526
tert-butyl 4-(6-chloro-5-nitropyrimidin-4-yl)piperazine-1-carboxylate
CID 21477639
4-(4-benzylpiperazin-1-yl)-5-nitro-6-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)pyrimidine
CID 3738330
benzyl 5-[[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]amino]pentanoate
CID 3711619
6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitro-N-(2-piperidin-1-ylethyl)pyrimidin-4-amine
CID 23491004
methyl 3-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]propanoate
CID 113221966
4-N-[(4-chlorophenyl)methyl]-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine
CID 22526075
N-[2-(2-chlorophenoxy)ethyl]-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 3826296
6-(azepan-1-yl)-N-(4-chlorophenyl)-5-nitropyrimidin-4-amine
CID 23489763
6-morpholin-4-yl-5-nitro-N-propylpyrimidin-4-amine
CID 23487272

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[6-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-5-nitropyrimidin-4-yl]amino]propanoate?
The IUPAC name of tert-butyl 3-[[6-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-5-nitropyrimidin-4-yl]amino]propanoate (CID 3733267) is tert-butyl 3-[[6-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-5-nitropyrimidin-4-yl]amino]propanoate.
What is the SMILES notation for tert-butyl 3-[[6-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-5-nitropyrimidin-4-yl]amino]propanoate?
The canonical SMILES for tert-butyl 3-[[6-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-5-nitropyrimidin-4-yl]amino]propanoate is CC(C)(C)OC(=O)CCNc1ncnc(N2CC=C(c3ccc(Cl)cc3)CC2)c1[N+](=O)[O-].
What is the InChIKey of tert-butyl 3-[[6-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-5-nitropyrimidin-4-yl]amino]propanoate?
The InChIKey is IHKUXCVRXIXRNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O4/c1-22(2,3)32-18(29)8-11-24-20-19(28(30)31)21(26-14-25-20)27-12-9-16(10-13-27)15-4-6-17(23)7-5-15/h4-7,9,14H,8,10-13H2,1-3H3,(H,24,25,26).
What are the key properties of tert-butyl 3-[[6-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-5-nitropyrimidin-4-yl]amino]propanoate?
tert-butyl 3-[[6-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-5-nitropyrimidin-4-yl]amino]propanoate has a molecular weight of 459.93 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[6-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-5-nitropyrimidin-4-yl]amino]propanoate is sourced from PubChem (CID 3733267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).