[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-(6-bromoquinazolin-2-yl)carbamic acid

C25H33BrN4O6 — CID 137352479

IUPAC[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-(6-bromoquinazolin-2-yl)carbamic acid
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C1CCC(N(C(=O)O)c2ncc3cc(Br)ccc3n2)CC1
InChIInChI=1S/C25H33BrN4O6/c1-24(2,3)35-22(33)30(23(34)36-25(4,5)6)18-10-8-17(9-11-18)29(21(31)32)20-27-14-15-13-16(26)7-12-19(15)28-20/h7,12-14,17-18H,8-11H2,1-6H3,(H,31,32)
InChIKeyANQCCNWRTZWJDO-UHFFFAOYSA-N
MW565.47 g/mol
LogP6.36
Rot. Bonds3

About [4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-(6-bromoquinazolin-2-yl)carbamic acid

[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-(6-bromoquinazolin-2-yl)carbamic acid (PubChem CID 137352479) has the molecular formula C25H33BrN4O6 and a molecular weight of 565.47 g/mol. Its IUPAC name is [4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-(6-bromoquinazolin-2-yl)carbamic acid.

Molecular Properties

Compound Name[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-(6-bromoquinazolin-2-yl)carbamic acid
PubChem CID137352479
Molecular FormulaC25H33BrN4O6
Molecular Weight565.47 g/mol
Exact Mass564.16
IUPAC Name[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-(6-bromoquinazolin-2-yl)carbamic acid
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C1CCC(N(C(=O)O)c2ncc3cc(Br)ccc3n2)CC1
InChIInChI=1S/C25H33BrN4O6/c1-24(2,3)35-22(33)30(23(34)36-25(4,5)6)18-10-8-17(9-11-18)29(21(31)32)20-27-14-15-13-16(26)7-12-19(15)28-20/h7,12-14,17-18H,8-11H2,1-6H3,(H,31,32)
InChIKeyANQCCNWRTZWJDO-UHFFFAOYSA-N
XLogP6.36
TPSA122.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.47
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-(6-bromoquinazolin-2-yl)carbamic acid with MolForge

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Related Compounds

tert-butyl N-(6-bromoquinolin-4-yl)-N-piperidin-3-ylcarbamate
CID 67309213
tert-butyl N-[(5-bromo-2-methylphenyl)methyl]-N-cyclopropylcarbamate
CID 138985574
tert-butyl 6-bromoisoquinoline-3-carboxylate
CID 133059720
N-benzyl-6-bromo-N-methylquinazolin-2-amine
CID 165491586
tert-butyl 4-(6-bromo-3-chloroquinolin-2-yl)piperazine-1-carboxylate
CID 166485382
tert-butyl N-cyclopropyl-N-(6-nitro-3-pyridinyl)carbamate
CID 66907125
tert-butyl N-[1-(9-bromo-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)azetidin-3-yl]-N-methylcarbamate
CID 58475977
1-(6-bromoquinazolin-2-yl)-N,N-dimethylpiperidin-4-amine
CID 172905670
tert-butyl N-cyclopropyl-N-pyrimidin-4-ylcarbamate
CID 67382235
tert-butyl N-(4-methylidenecyclohexyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 118990065
tert-butyl N-[(3R)-1-(7-bromo-2-chloropyrido[2,3-b]pyrazin-3-yl)pyrrolidin-3-yl]-N-methylcarbamate
CID 131741485
tert-butyl N-amino-N-(6-bromoisoquinolin-1-yl)carbamate
CID 174579707

Frequently Asked Questions

What is the IUPAC name of [4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-(6-bromoquinazolin-2-yl)carbamic acid?
The IUPAC name of [4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-(6-bromoquinazolin-2-yl)carbamic acid (CID 137352479) is [4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-(6-bromoquinazolin-2-yl)carbamic acid.
What is the SMILES notation for [4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-(6-bromoquinazolin-2-yl)carbamic acid?
The canonical SMILES for [4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-(6-bromoquinazolin-2-yl)carbamic acid is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C1CCC(N(C(=O)O)c2ncc3cc(Br)ccc3n2)CC1.
What is the InChIKey of [4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-(6-bromoquinazolin-2-yl)carbamic acid?
The InChIKey is ANQCCNWRTZWJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33BrN4O6/c1-24(2,3)35-22(33)30(23(34)36-25(4,5)6)18-10-8-17(9-11-18)29(21(31)32)20-27-14-15-13-16(26)7-12-19(15)28-20/h7,12-14,17-18H,8-11H2,1-6H3,(H,31,32).
What are the key properties of [4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-(6-bromoquinazolin-2-yl)carbamic acid?
[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-(6-bromoquinazolin-2-yl)carbamic acid has a molecular weight of 565.47 g/mol, XLogP of 6.36, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-(6-bromoquinazolin-2-yl)carbamic acid is sourced from PubChem (CID 137352479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).