tert-butyl N-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-formylpyrimidin-4-yl]-N-(4-methylphenyl)carbamate

C27H36N4O7 — CID 142394012

IUPACtert-butyl N-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-formylpyrimidin-4-yl]-N-(4-methylphenyl)carbamate
SMILESCc1ccc(N(C(=O)OC(C)(C)C)c2cc(C=O)nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n2)cc1
InChIInChI=1S/C27H36N4O7/c1-17-11-13-19(14-12-17)30(22(33)36-25(2,3)4)20-15-18(16-32)28-21(29-20)31(23(34)37-26(5,6)7)24(35)38-27(8,9)10/h11-16H,1-10H3
InChIKeyBLNBZQWMSJDYRP-UHFFFAOYSA-N
MW528.61 g/mol
LogP6.35
Rot. Bonds4

About tert-butyl N-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-formylpyrimidin-4-yl]-N-(4-methylphenyl)carbamate

tert-butyl N-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-formylpyrimidin-4-yl]-N-(4-methylphenyl)carbamate (PubChem CID 142394012) has the molecular formula C27H36N4O7 and a molecular weight of 528.61 g/mol. Its IUPAC name is tert-butyl N-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-formylpyrimidin-4-yl]-N-(4-methylphenyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-formylpyrimidin-4-yl]-N-(4-methylphenyl)carbamate
PubChem CID142394012
Molecular FormulaC27H36N4O7
Molecular Weight528.61 g/mol
Exact Mass528.26
IUPAC Nametert-butyl N-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-formylpyrimidin-4-yl]-N-(4-methylphenyl)carbamate
SMILESCc1ccc(N(C(=O)OC(C)(C)C)c2cc(C=O)nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n2)cc1
InChIInChI=1S/C27H36N4O7/c1-17-11-13-19(14-12-17)30(22(33)36-25(2,3)4)20-15-18(16-32)28-21(29-20)31(23(34)37-26(5,6)7)24(35)38-27(8,9)10/h11-16H,1-10H3
InChIKeyBLNBZQWMSJDYRP-UHFFFAOYSA-N
XLogP6.35
TPSA128.23 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.61
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(hydroxymethyl)pyrimidin-4-yl]-N-(4-methylphenyl)carbamate
CID 142393956
tert-butyl N,N-bis(4-methylphenyl)carbamate
CID 139528055
tert-butyl N-(4-methylphenyl)-N-[4-(4-methylphenyl)phenyl]carbamate
CID 58261829
[4-[[(3-methoxyphenyl)methyl-methylamino]methyl]-6-[4-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 135186920
tert-butyl N-[4-(4-methyl-N-[4-[4-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-N-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]phenyl]anilino]-N-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]phenyl]anilino]phenyl]anilino)phenyl]-N-phenylcarbamate
CID 122607216
tert-butyl N-(2-iodophenyl)-N-(4-methylphenyl)carbamate
CID 165178410
tert-butyl N-(6-fluoro-5-formyl-2-pyridinyl)-N-(6-methyl-3-pyridinyl)carbamate
CID 58485771
tert-butyl N-(3-methylphenyl)-N-(6-methylpyrazin-2-yl)carbamate
CID 142130299
tert-butyl N-[4-[4-[4-amino-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]phenyl]phenyl]-N-(4-aminophenyl)carbamate
CID 142297581
tert-butyl N-(4-iodopyrimidin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 73425289
tert-butyl N-[2-chloro-6-(4-methylanilino)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 122425079
tert-butyl N-[4-methyl-6-(2-methylphenyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 167014065

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-formylpyrimidin-4-yl]-N-(4-methylphenyl)carbamate?
The IUPAC name of tert-butyl N-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-formylpyrimidin-4-yl]-N-(4-methylphenyl)carbamate (CID 142394012) is tert-butyl N-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-formylpyrimidin-4-yl]-N-(4-methylphenyl)carbamate.
What is the SMILES notation for tert-butyl N-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-formylpyrimidin-4-yl]-N-(4-methylphenyl)carbamate?
The canonical SMILES for tert-butyl N-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-formylpyrimidin-4-yl]-N-(4-methylphenyl)carbamate is Cc1ccc(N(C(=O)OC(C)(C)C)c2cc(C=O)nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n2)cc1.
What is the InChIKey of tert-butyl N-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-formylpyrimidin-4-yl]-N-(4-methylphenyl)carbamate?
The InChIKey is BLNBZQWMSJDYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O7/c1-17-11-13-19(14-12-17)30(22(33)36-25(2,3)4)20-15-18(16-32)28-21(29-20)31(23(34)37-26(5,6)7)24(35)38-27(8,9)10/h11-16H,1-10H3.
What are the key properties of tert-butyl N-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-formylpyrimidin-4-yl]-N-(4-methylphenyl)carbamate?
tert-butyl N-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-formylpyrimidin-4-yl]-N-(4-methylphenyl)carbamate has a molecular weight of 528.61 g/mol, XLogP of 6.35, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-formylpyrimidin-4-yl]-N-(4-methylphenyl)carbamate is sourced from PubChem (CID 142394012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).