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

C25H28ClN5O4 — CID 11488869

IUPACtert-butyl N-(3-chlorophenyl)-N-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]pyrimidin-5-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cncc(-c2ncncc2N(C(=O)OC(C)(C)C)c2cccc(Cl)c2)c1
InChIInChI=1S/C25H28ClN5O4/c1-24(2,3)34-22(32)30-18-10-16(12-27-13-18)21-20(14-28-15-29-21)31(23(33)35-25(4,5)6)19-9-7-8-17(26)11-19/h7-15H,1-6H3,(H,30,32)
InChIKeyKLUQBNOEJBPXDA-UHFFFAOYSA-N
MW497.98 g/mol
LogP6.61
Rot. Bonds4

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

tert-butyl N-(3-chlorophenyl)-N-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]pyrimidin-5-yl]carbamate (PubChem CID 11488869) has the molecular formula C25H28ClN5O4 and a molecular weight of 497.98 g/mol. Its IUPAC name is tert-butyl N-(3-chlorophenyl)-N-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]pyrimidin-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-chlorophenyl)-N-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]pyrimidin-5-yl]carbamate
PubChem CID11488869
Molecular FormulaC25H28ClN5O4
Molecular Weight497.98 g/mol
Exact Mass497.18
IUPAC Nametert-butyl N-(3-chlorophenyl)-N-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]pyrimidin-5-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cncc(-c2ncncc2N(C(=O)OC(C)(C)C)c2cccc(Cl)c2)c1
InChIInChI=1S/C25H28ClN5O4/c1-24(2,3)34-22(32)30-18-10-16(12-27-13-18)21-20(14-28-15-29-21)31(23(33)35-25(4,5)6)19-9-7-8-17(26)11-19/h7-15H,1-6H3,(H,30,32)
InChIKeyKLUQBNOEJBPXDA-UHFFFAOYSA-N
XLogP6.61
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.98
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-(3-chlorophenyl)-N-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]pyrimidin-5-yl]carbamate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-chlorophenyl)-N-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]pyrimidin-5-yl]carbamate?
The IUPAC name of tert-butyl N-(3-chlorophenyl)-N-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]pyrimidin-5-yl]carbamate (CID 11488869) is tert-butyl N-(3-chlorophenyl)-N-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]pyrimidin-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-(3-chlorophenyl)-N-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]pyrimidin-5-yl]carbamate?
The canonical SMILES for tert-butyl N-(3-chlorophenyl)-N-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]pyrimidin-5-yl]carbamate is CC(C)(C)OC(=O)Nc1cncc(-c2ncncc2N(C(=O)OC(C)(C)C)c2cccc(Cl)c2)c1.
What is the InChIKey of tert-butyl N-(3-chlorophenyl)-N-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]pyrimidin-5-yl]carbamate?
The InChIKey is KLUQBNOEJBPXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5O4/c1-24(2,3)34-22(32)30-18-10-16(12-27-13-18)21-20(14-28-15-29-21)31(23(33)35-25(4,5)6)19-9-7-8-17(26)11-19/h7-15H,1-6H3,(H,30,32).
What are the key properties of tert-butyl N-(3-chlorophenyl)-N-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]pyrimidin-5-yl]carbamate?
tert-butyl N-(3-chlorophenyl)-N-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]pyrimidin-5-yl]carbamate has a molecular weight of 497.98 g/mol, XLogP of 6.61, 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-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]pyrimidin-5-yl]carbamate is sourced from PubChem (CID 11488869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).