tert-butyl N-(3-chlorophenyl)-N-[4-methyl-6-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]pyrimidin-2-yl]carbamate

C26H30ClN5O4 — CID 21300377

IUPACtert-butyl N-(3-chlorophenyl)-N-[4-methyl-6-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]pyrimidin-2-yl]carbamate
SMILESCc1cc(-c2cncc(NC(=O)OC(C)(C)C)c2)nc(N(C(=O)OC(C)(C)C)c2cccc(Cl)c2)n1
InChIInChI=1S/C26H30ClN5O4/c1-16-11-21(17-12-19(15-28-14-17)30-23(33)35-25(2,3)4)31-22(29-16)32(24(34)36-26(5,6)7)20-10-8-9-18(27)13-20/h8-15H,1-7H3,(H,30,33)
InChIKeyMNBHANMZYYOPPB-UHFFFAOYSA-N
MW512.01 g/mol
LogP6.92
Rot. Bonds4

About tert-butyl N-(3-chlorophenyl)-N-[4-methyl-6-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]pyrimidin-2-yl]carbamate

tert-butyl N-(3-chlorophenyl)-N-[4-methyl-6-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]pyrimidin-2-yl]carbamate (PubChem CID 21300377) has the molecular formula C26H30ClN5O4 and a molecular weight of 512.01 g/mol. Its IUPAC name is tert-butyl N-(3-chlorophenyl)-N-[4-methyl-6-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]pyrimidin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-chlorophenyl)-N-[4-methyl-6-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]pyrimidin-2-yl]carbamate
PubChem CID21300377
Molecular FormulaC26H30ClN5O4
Molecular Weight512.01 g/mol
Exact Mass511.20
IUPAC Nametert-butyl N-(3-chlorophenyl)-N-[4-methyl-6-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]pyrimidin-2-yl]carbamate
SMILESCc1cc(-c2cncc(NC(=O)OC(C)(C)C)c2)nc(N(C(=O)OC(C)(C)C)c2cccc(Cl)c2)n1
InChIInChI=1S/C26H30ClN5O4/c1-16-11-21(17-12-19(15-28-14-17)30-23(33)35-25(2,3)4)31-22(29-16)32(24(34)36-26(5,6)7)20-10-8-9-18(27)13-20/h8-15H,1-7H3,(H,30,33)
InChIKeyMNBHANMZYYOPPB-UHFFFAOYSA-N
XLogP6.92
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.01
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-chlorophenyl)-N-[4-methyl-6-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]pyrimidin-2-yl]carbamate?
The IUPAC name of tert-butyl N-(3-chlorophenyl)-N-[4-methyl-6-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]pyrimidin-2-yl]carbamate (CID 21300377) is tert-butyl N-(3-chlorophenyl)-N-[4-methyl-6-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]pyrimidin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-(3-chlorophenyl)-N-[4-methyl-6-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]pyrimidin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-(3-chlorophenyl)-N-[4-methyl-6-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]pyrimidin-2-yl]carbamate is Cc1cc(-c2cncc(NC(=O)OC(C)(C)C)c2)nc(N(C(=O)OC(C)(C)C)c2cccc(Cl)c2)n1.
What is the InChIKey of tert-butyl N-(3-chlorophenyl)-N-[4-methyl-6-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]pyrimidin-2-yl]carbamate?
The InChIKey is MNBHANMZYYOPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN5O4/c1-16-11-21(17-12-19(15-28-14-17)30-23(33)35-25(2,3)4)31-22(29-16)32(24(34)36-26(5,6)7)20-10-8-9-18(27)13-20/h8-15H,1-7H3,(H,30,33).
What are the key properties of tert-butyl N-(3-chlorophenyl)-N-[4-methyl-6-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]pyrimidin-2-yl]carbamate?
tert-butyl N-(3-chlorophenyl)-N-[4-methyl-6-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]pyrimidin-2-yl]carbamate has a molecular weight of 512.01 g/mol, XLogP of 6.92, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-chlorophenyl)-N-[4-methyl-6-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]pyrimidin-2-yl]carbamate is sourced from PubChem (CID 21300377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).