tert-butyl N-[[5-(phenylmethoxycarbonylamino)-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]methyl]-N-propan-2-ylcarbamate

C23H29N7O4 — CID 156721597

IUPACtert-butyl N-[[5-(phenylmethoxycarbonylamino)-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]methyl]-N-propan-2-ylcarbamate
SMILESCC(C)N(Cc1nc(NC(=O)OCc2ccccc2)nn1-c1ncccn1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H29N7O4/c1-16(2)29(22(32)34-23(3,4)5)14-18-26-19(28-30(18)20-24-12-9-13-25-20)27-21(31)33-15-17-10-7-6-8-11-17/h6-13,16H,14-15H2,1-5H3,(H,27,28,31)
InChIKeyXZZMDMPNDSXOKA-UHFFFAOYSA-N
MW467.53 g/mol
LogP3.95
Rot. Bonds7

About tert-butyl N-[[5-(phenylmethoxycarbonylamino)-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]methyl]-N-propan-2-ylcarbamate

tert-butyl N-[[5-(phenylmethoxycarbonylamino)-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]methyl]-N-propan-2-ylcarbamate (PubChem CID 156721597) has the molecular formula C23H29N7O4 and a molecular weight of 467.53 g/mol. Its IUPAC name is tert-butyl N-[[5-(phenylmethoxycarbonylamino)-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]methyl]-N-propan-2-ylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-(phenylmethoxycarbonylamino)-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]methyl]-N-propan-2-ylcarbamate
PubChem CID156721597
Molecular FormulaC23H29N7O4
Molecular Weight467.53 g/mol
Exact Mass467.23
IUPAC Nametert-butyl N-[[5-(phenylmethoxycarbonylamino)-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]methyl]-N-propan-2-ylcarbamate
SMILESCC(C)N(Cc1nc(NC(=O)OCc2ccccc2)nn1-c1ncccn1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H29N7O4/c1-16(2)29(22(32)34-23(3,4)5)14-18-26-19(28-30(18)20-24-12-9-13-25-20)27-21(31)33-15-17-10-7-6-8-11-17/h6-13,16H,14-15H2,1-5H3,(H,27,28,31)
InChIKeyXZZMDMPNDSXOKA-UHFFFAOYSA-N
XLogP3.95
TPSA124.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[[5-(phenylmethoxycarbonylamino)-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]methyl]-N-propan-2-ylcarbamate with MolForge

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Related Compounds

methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]-2-(phenylmethoxycarbonylamino)propanoate
CID 70111006
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[6-phenyl-3-(phenylmethoxycarbonylamino)-2-pyridinyl]carbamate
CID 59627868
tert-butyl N-[2-[[benzyl(propan-2-yl)carbamoyl]amino]ethyl]carbamate
CID 108864351
benzyl N-(2-propan-2-ylpyrazol-3-yl)carbamate
CID 130581119
tert-butyl N-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[(2S)-2-(phenylmethoxycarbonylamino)propyl]carbamate
CID 59684355
tert-butyl N-propan-2-yl-N-[2-(1-pyridin-2-ylethylamino)ethyl]carbamate
CID 107245661
tert-butyl N-[(2S)-2-hydroxy-4-phenylbutyl]-N-[(2-phenylmethoxycarbonylhydrazinyl)-pyridin-2-ylmethyl]carbamate
CID 70058220
tert-butyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 15600481
methyl 2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 14200640
tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 81004591
tert-butyl 2-(phenylmethoxycarbonylamino)-2-pyridin-2-ylacetate
CID 133061507
tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[1-(phenylmethoxycarbonylamino)propyl]amino]acetate
CID 67664048

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-(phenylmethoxycarbonylamino)-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]methyl]-N-propan-2-ylcarbamate?
The IUPAC name of tert-butyl N-[[5-(phenylmethoxycarbonylamino)-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]methyl]-N-propan-2-ylcarbamate (CID 156721597) is tert-butyl N-[[5-(phenylmethoxycarbonylamino)-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]methyl]-N-propan-2-ylcarbamate.
What is the SMILES notation for tert-butyl N-[[5-(phenylmethoxycarbonylamino)-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]methyl]-N-propan-2-ylcarbamate?
The canonical SMILES for tert-butyl N-[[5-(phenylmethoxycarbonylamino)-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]methyl]-N-propan-2-ylcarbamate is CC(C)N(Cc1nc(NC(=O)OCc2ccccc2)nn1-c1ncccn1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[5-(phenylmethoxycarbonylamino)-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]methyl]-N-propan-2-ylcarbamate?
The InChIKey is XZZMDMPNDSXOKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O4/c1-16(2)29(22(32)34-23(3,4)5)14-18-26-19(28-30(18)20-24-12-9-13-25-20)27-21(31)33-15-17-10-7-6-8-11-17/h6-13,16H,14-15H2,1-5H3,(H,27,28,31).
What are the key properties of tert-butyl N-[[5-(phenylmethoxycarbonylamino)-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]methyl]-N-propan-2-ylcarbamate?
tert-butyl N-[[5-(phenylmethoxycarbonylamino)-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]methyl]-N-propan-2-ylcarbamate has a molecular weight of 467.53 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-(phenylmethoxycarbonylamino)-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]methyl]-N-propan-2-ylcarbamate is sourced from PubChem (CID 156721597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).