tert-butyl N-[3-(5-hydroxypentyl)-5-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]oxyphenyl]carbamate

C24H31N5O4 — CID 175984305

IUPACtert-butyl N-[3-(5-hydroxypentyl)-5-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]oxyphenyl]carbamate
SMILESCn1cc(-c2cnc(Oc3cc(CCCCCO)cc(NC(=O)OC(C)(C)C)c3)nc2)cn1
InChIInChI=1S/C24H31N5O4/c1-24(2,3)33-23(31)28-20-10-17(8-6-5-7-9-30)11-21(12-20)32-22-25-13-18(14-26-22)19-15-27-29(4)16-19/h10-16,30H,5-9H2,1-4H3,(H,28,31)
InChIKeyGRNYZEVSGTXADJ-UHFFFAOYSA-N
MW453.54 g/mol
LogP4.72
Rot. Bonds9

About tert-butyl N-[3-(5-hydroxypentyl)-5-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]oxyphenyl]carbamate

tert-butyl N-[3-(5-hydroxypentyl)-5-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]oxyphenyl]carbamate (PubChem CID 175984305) has the molecular formula C24H31N5O4 and a molecular weight of 453.54 g/mol. Its IUPAC name is tert-butyl N-[3-(5-hydroxypentyl)-5-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]oxyphenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(5-hydroxypentyl)-5-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]oxyphenyl]carbamate
PubChem CID175984305
Molecular FormulaC24H31N5O4
Molecular Weight453.54 g/mol
Exact Mass453.24
IUPAC Nametert-butyl N-[3-(5-hydroxypentyl)-5-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]oxyphenyl]carbamate
SMILESCn1cc(-c2cnc(Oc3cc(CCCCCO)cc(NC(=O)OC(C)(C)C)c3)nc2)cn1
InChIInChI=1S/C24H31N5O4/c1-24(2,3)33-23(31)28-20-10-17(8-6-5-7-9-30)11-21(12-20)32-22-25-13-18(14-26-22)19-15-27-29(4)16-19/h10-16,30H,5-9H2,1-4H3,(H,28,31)
InChIKeyGRNYZEVSGTXADJ-UHFFFAOYSA-N
XLogP4.72
TPSA111.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[3-(5-hydroxypentyl)-5-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]oxyphenyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[2-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]carbamate
CID 146267007
tert-butyl N-[4-(1-methylpyrazol-4-yl)-2-nitrophenyl]carbamate
CID 90436708
1-methyl-6-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]oxyindole-2-carboxylic acid
CID 141331062
methyl 3-[3-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoate
CID 68843601
tert-butyl N-[5-[2-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]prop-2-enoylamino]-6-methyl-3-pyridinyl]carbamate
CID 174312846
tert-butyl N-[5-amino-4-methyl-3-(1-methylpyrazol-4-yl)-2-pyridinyl]carbamate
CID 156562576
tert-butyl N-[4-[[3-(3-hydroxypropyl)phenyl]methoxy]phenyl]carbamate
CID 139940090
tert-butyl N-(1-ethylpyrazol-4-yl)carbamate
CID 65142970
methyl N-[3-(1-methylpyrazol-4-yl)phenyl]carbamate
CID 110477766
ethyl (E)-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enoate
CID 140772778
2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(1-methylpyrazol-4-yl)-2,3-dihydrofuro[3,2-b]pyridine-3-carboxylic acid
CID 123505962
tert-butyl N-[1-acetyl-4-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridin-5-yl]carbamate
CID 156539845

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(5-hydroxypentyl)-5-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]oxyphenyl]carbamate?
The IUPAC name of tert-butyl N-[3-(5-hydroxypentyl)-5-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]oxyphenyl]carbamate (CID 175984305) is tert-butyl N-[3-(5-hydroxypentyl)-5-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]oxyphenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(5-hydroxypentyl)-5-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]oxyphenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(5-hydroxypentyl)-5-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]oxyphenyl]carbamate is Cn1cc(-c2cnc(Oc3cc(CCCCCO)cc(NC(=O)OC(C)(C)C)c3)nc2)cn1.
What is the InChIKey of tert-butyl N-[3-(5-hydroxypentyl)-5-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]oxyphenyl]carbamate?
The InChIKey is GRNYZEVSGTXADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O4/c1-24(2,3)33-23(31)28-20-10-17(8-6-5-7-9-30)11-21(12-20)32-22-25-13-18(14-26-22)19-15-27-29(4)16-19/h10-16,30H,5-9H2,1-4H3,(H,28,31).
What are the key properties of tert-butyl N-[3-(5-hydroxypentyl)-5-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]oxyphenyl]carbamate?
tert-butyl N-[3-(5-hydroxypentyl)-5-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]oxyphenyl]carbamate has a molecular weight of 453.54 g/mol, XLogP of 4.72, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(5-hydroxypentyl)-5-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]oxyphenyl]carbamate is sourced from PubChem (CID 175984305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).