tert-butyl N-[4-[[5-bromo-2-(butylamino)pyrimidin-4-yl]amino]cyclohexyl]carbamate

C19H32BrN5O2 — CID 140752162

IUPACtert-butyl N-[4-[[5-bromo-2-(butylamino)pyrimidin-4-yl]amino]cyclohexyl]carbamate
SMILESCCCCNc1ncc(Br)c(NC2CCC(NC(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C19H32BrN5O2/c1-5-6-11-21-17-22-12-15(20)16(25-17)23-13-7-9-14(10-8-13)24-18(26)27-19(2,3)4/h12-14H,5-11H2,1-4H3,(H,24,26)(H2,21,22,23,25)
InChIKeyOTQQPDWJIBOBSO-UHFFFAOYSA-N
MW442.40 g/mol
LogP4.70
Rot. Bonds7

About tert-butyl N-[4-[[5-bromo-2-(butylamino)pyrimidin-4-yl]amino]cyclohexyl]carbamate

tert-butyl N-[4-[[5-bromo-2-(butylamino)pyrimidin-4-yl]amino]cyclohexyl]carbamate (PubChem CID 140752162) has the molecular formula C19H32BrN5O2 and a molecular weight of 442.40 g/mol. Its IUPAC name is tert-butyl N-[4-[[5-bromo-2-(butylamino)pyrimidin-4-yl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[5-bromo-2-(butylamino)pyrimidin-4-yl]amino]cyclohexyl]carbamate
PubChem CID140752162
Molecular FormulaC19H32BrN5O2
Molecular Weight442.40 g/mol
Exact Mass441.17
IUPAC Nametert-butyl N-[4-[[5-bromo-2-(butylamino)pyrimidin-4-yl]amino]cyclohexyl]carbamate
SMILESCCCCNc1ncc(Br)c(NC2CCC(NC(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C19H32BrN5O2/c1-5-6-11-21-17-22-12-15(20)16(25-17)23-13-7-9-14(10-8-13)24-18(26)27-19(2,3)4/h12-14H,5-11H2,1-4H3,(H,24,26)(H2,21,22,23,25)
InChIKeyOTQQPDWJIBOBSO-UHFFFAOYSA-N
XLogP4.70
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.40
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(butylamino)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyrimidine-5-carboxylic acid
CID 171483040
5-bromo-4-N-cyclobutyl-2-N-propylpyrimidine-2,4-diamine
CID 80826452
tert-butyl N-[4-[(5-ethenylpyrimidin-2-yl)amino]cyclohexyl]carbamate
CID 146882600
tert-butyl N-[4-[(3-bromo-5-cyano-6-ethoxy-2-pyridinyl)amino]cyclohexyl]carbamate
CID 123998355
5-bromo-4-N-(3-methylcyclopentyl)-2-N-propylpyrimidine-2,4-diamine
CID 114541901
4-[[[5-bromo-2-(butylamino)pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol
CID 134163999
tert-butyl N-[4-[(6-bromo-8-methylquinazolin-2-yl)amino]cyclohexyl]carbamate
CID 142489009
5-bromo-2-N-butyl-4-N-(cyclohexylmethyl)pyrimidine-2,4-diamine
CID 166723883
5-bromo-4-N-(1-methylpiperidin-4-yl)-2-N-propylpyrimidine-2,4-diamine
CID 80780154
tert-butyl N-[4-[3-(butylamino)-8-ethenyl-6H-pyrimido[4,5-c]isoquinolin-5-yl]cyclohexyl]carbamate
CID 122695904
2-(butylamino)-4-(cyclohexylamino)-N-(cyclohexylmethyl)pyrimidine-5-carboxamide
CID 144944262
ethyl 2-(butylamino)-4-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrimidine-5-carboxylate
CID 171483001

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[5-bromo-2-(butylamino)pyrimidin-4-yl]amino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[5-bromo-2-(butylamino)pyrimidin-4-yl]amino]cyclohexyl]carbamate (CID 140752162) is tert-butyl N-[4-[[5-bromo-2-(butylamino)pyrimidin-4-yl]amino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[5-bromo-2-(butylamino)pyrimidin-4-yl]amino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[5-bromo-2-(butylamino)pyrimidin-4-yl]amino]cyclohexyl]carbamate is CCCCNc1ncc(Br)c(NC2CCC(NC(=O)OC(C)(C)C)CC2)n1.
What is the InChIKey of tert-butyl N-[4-[[5-bromo-2-(butylamino)pyrimidin-4-yl]amino]cyclohexyl]carbamate?
The InChIKey is OTQQPDWJIBOBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32BrN5O2/c1-5-6-11-21-17-22-12-15(20)16(25-17)23-13-7-9-14(10-8-13)24-18(26)27-19(2,3)4/h12-14H,5-11H2,1-4H3,(H,24,26)(H2,21,22,23,25).
What are the key properties of tert-butyl N-[4-[[5-bromo-2-(butylamino)pyrimidin-4-yl]amino]cyclohexyl]carbamate?
tert-butyl N-[4-[[5-bromo-2-(butylamino)pyrimidin-4-yl]amino]cyclohexyl]carbamate has a molecular weight of 442.40 g/mol, XLogP of 4.70, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[5-bromo-2-(butylamino)pyrimidin-4-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 140752162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).