tert-butyl N-(2-chloropyrimidin-4-yl)-N-[3-methanimidoyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate

C21H26ClN5O4 — CID 137381847

IUPACtert-butyl N-(2-chloropyrimidin-4-yl)-N-[3-methanimidoyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
SMILES[H]/N=C/c1cc(N(C(=O)OC(C)(C)C)c2ccnc(Cl)n2)ccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C21H26ClN5O4/c1-20(2,3)30-18(28)25-15-8-7-14(11-13(15)12-23)27(19(29)31-21(4,5)6)16-9-10-24-17(22)26-16/h7-12,23H,1-6H3,(H,25,28)/b23-12+
InChIKeyGPVQSTGINOTDGJ-FSJBWODESA-N
MW447.92 g/mol
LogP5.55
Rot. Bonds4

About tert-butyl N-(2-chloropyrimidin-4-yl)-N-[3-methanimidoyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate

tert-butyl N-(2-chloropyrimidin-4-yl)-N-[3-methanimidoyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate (PubChem CID 137381847) has the molecular formula C21H26ClN5O4 and a molecular weight of 447.92 g/mol. Its IUPAC name is tert-butyl N-(2-chloropyrimidin-4-yl)-N-[3-methanimidoyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-chloropyrimidin-4-yl)-N-[3-methanimidoyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
PubChem CID137381847
Molecular FormulaC21H26ClN5O4
Molecular Weight447.92 g/mol
Exact Mass447.17
IUPAC Nametert-butyl N-(2-chloropyrimidin-4-yl)-N-[3-methanimidoyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
SMILES[H]/N=C/c1cc(N(C(=O)OC(C)(C)C)c2ccnc(Cl)n2)ccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C21H26ClN5O4/c1-20(2,3)30-18(28)25-15-8-7-14(11-13(15)12-23)27(19(29)31-21(4,5)6)16-9-10-24-17(22)26-16/h7-12,23H,1-6H3,(H,25,28)/b23-12+
InChIKeyGPVQSTGINOTDGJ-FSJBWODESA-N
XLogP5.55
TPSA117.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.92
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(2-chloropyrimidin-4-yl)-N-(3-iminoprop-1-en-2-yl)carbamate
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tert-butyl N-(2-formyl-4-methylphenyl)carbamate
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tert-butyl 4-[4-(2-chloropyrimidin-4-yl)oxy-2-methanimidoylphenyl]butanoate
CID 123253665
tert-butyl 5-[(2-chloropyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-fluoroindazole-1-carboxylate
CID 90095744
tert-butyl N-[4-[[5-(aminomethyl)-2-(trifluoromethyl)phenoxy]methyl]-2-methanimidoylphenyl]carbamate
CID 174333432
tert-butyl N-(3-iodophenyl)-N-(4-methyl-2-pyridinyl)carbamate
CID 53414515
tert-butyl N-[2-methanimidoyl-4-[2-[3-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]pyrimidin-4-yl]oxyphenyl]carbamate
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tert-butyl N-(6-chloro-2-iodo-3-pyridinyl)carbamate
CID 90341107
tert-butyl N-(6-chloro-4-formyl-3-pyridinyl)carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-chloropyrimidin-4-yl)-N-[3-methanimidoyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate?
The IUPAC name of tert-butyl N-(2-chloropyrimidin-4-yl)-N-[3-methanimidoyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate (CID 137381847) is tert-butyl N-(2-chloropyrimidin-4-yl)-N-[3-methanimidoyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-(2-chloropyrimidin-4-yl)-N-[3-methanimidoyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-(2-chloropyrimidin-4-yl)-N-[3-methanimidoyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate is [H]/N=C/c1cc(N(C(=O)OC(C)(C)C)c2ccnc(Cl)n2)ccc1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(2-chloropyrimidin-4-yl)-N-[3-methanimidoyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate?
The InChIKey is GPVQSTGINOTDGJ-FSJBWODESA-N. The full InChI is InChI=1S/C21H26ClN5O4/c1-20(2,3)30-18(28)25-15-8-7-14(11-13(15)12-23)27(19(29)31-21(4,5)6)16-9-10-24-17(22)26-16/h7-12,23H,1-6H3,(H,25,28)/b23-12+.
What are the key properties of tert-butyl N-(2-chloropyrimidin-4-yl)-N-[3-methanimidoyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate?
tert-butyl N-(2-chloropyrimidin-4-yl)-N-[3-methanimidoyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate has a molecular weight of 447.92 g/mol, XLogP of 5.55, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-chloropyrimidin-4-yl)-N-[3-methanimidoyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate is sourced from PubChem (CID 137381847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).