tert-butyl N-[[3-[(2,5-dichloropyrimidin-4-yl)amino]cycloheptyl]methyl]carbamate

C17H26Cl2N4O2 — CID 123773670

IUPACtert-butyl N-[[3-[(2,5-dichloropyrimidin-4-yl)amino]cycloheptyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCCCC(Nc2nc(Cl)ncc2Cl)C1
InChIInChI=1S/C17H26Cl2N4O2/c1-17(2,3)25-16(24)21-9-11-6-4-5-7-12(8-11)22-14-13(18)10-20-15(19)23-14/h10-12H,4-9H2,1-3H3,(H,21,24)(H,20,22,23)
InChIKeyNCYQYGHXRNGEHL-UHFFFAOYSA-N
MW389.33 g/mol
LogP4.67
Rot. Bonds4

About tert-butyl N-[[3-[(2,5-dichloropyrimidin-4-yl)amino]cycloheptyl]methyl]carbamate

tert-butyl N-[[3-[(2,5-dichloropyrimidin-4-yl)amino]cycloheptyl]methyl]carbamate (PubChem CID 123773670) has the molecular formula C17H26Cl2N4O2 and a molecular weight of 389.33 g/mol. Its IUPAC name is tert-butyl N-[[3-[(2,5-dichloropyrimidin-4-yl)amino]cycloheptyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[(2,5-dichloropyrimidin-4-yl)amino]cycloheptyl]methyl]carbamate
PubChem CID123773670
Molecular FormulaC17H26Cl2N4O2
Molecular Weight389.33 g/mol
Exact Mass388.14
IUPAC Nametert-butyl N-[[3-[(2,5-dichloropyrimidin-4-yl)amino]cycloheptyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCCCC(Nc2nc(Cl)ncc2Cl)C1
InChIInChI=1S/C17H26Cl2N4O2/c1-17(2,3)25-16(24)21-9-11-6-4-5-7-12(8-11)22-14-13(18)10-20-15(19)23-14/h10-12H,4-9H2,1-3H3,(H,21,24)(H,20,22,23)
InChIKeyNCYQYGHXRNGEHL-UHFFFAOYSA-N
XLogP4.67
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.33
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[[3-[(2,5-dichloropyrimidin-4-yl)amino]cycloheptyl]methyl]carbamate with MolForge

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Related Compounds

2,5-dichloro-N-(cyclohexylmethyl)pyrimidin-4-amine
CID 79633102
tert-butyl N-(cyclobutylmethyl)carbamate
CID 23087339
tert-butyl N-[[(2S)-1-[(2,4-dichloropyrimidin-5-yl)methyl]piperidin-2-yl]methyl]carbamate
CID 97174287
2,5-dichloro-N-[(1R,3S)-3-methylcyclohexyl]pyrimidin-4-amine
CID 122417179
tert-butyl N-[[(3R)-1-(2-chloropyrimidin-4-yl)piperidin-3-yl]methyl]carbamate
CID 97174350
acetic acid;tert-butyl N-(cyclohexylmethyl)carbamate
CID 18446943
tert-butyl N-[[3-(6-chloro-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)cyclobutyl]methyl]carbamate
CID 165171947
tert-butyl N-[[1-(2-chloropyrimidin-4-yl)piperidin-2-yl]methyl]carbamate
CID 71632207
tert-butyl N-[2-[[3,6-bis(cyclohexylamino)-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]pyrazine-2-carbonyl]amino]ethyl]carbamate
CID 59146546
tert-butyl N-[[(1R,3S)-3-methylcyclohexyl]methyl]carbamate
CID 171338256
tert-butyl N-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]carbamate
CID 22668023
tert-butyl N-[[1-(5-chloropyrimidin-2-yl)piperidin-3-yl]methyl]carbamate
CID 71632288

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[(2,5-dichloropyrimidin-4-yl)amino]cycloheptyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[(2,5-dichloropyrimidin-4-yl)amino]cycloheptyl]methyl]carbamate (CID 123773670) is tert-butyl N-[[3-[(2,5-dichloropyrimidin-4-yl)amino]cycloheptyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[(2,5-dichloropyrimidin-4-yl)amino]cycloheptyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[(2,5-dichloropyrimidin-4-yl)amino]cycloheptyl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCCCC(Nc2nc(Cl)ncc2Cl)C1.
What is the InChIKey of tert-butyl N-[[3-[(2,5-dichloropyrimidin-4-yl)amino]cycloheptyl]methyl]carbamate?
The InChIKey is NCYQYGHXRNGEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26Cl2N4O2/c1-17(2,3)25-16(24)21-9-11-6-4-5-7-12(8-11)22-14-13(18)10-20-15(19)23-14/h10-12H,4-9H2,1-3H3,(H,21,24)(H,20,22,23).
What are the key properties of tert-butyl N-[[3-[(2,5-dichloropyrimidin-4-yl)amino]cycloheptyl]methyl]carbamate?
tert-butyl N-[[3-[(2,5-dichloropyrimidin-4-yl)amino]cycloheptyl]methyl]carbamate has a molecular weight of 389.33 g/mol, XLogP of 4.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[(2,5-dichloropyrimidin-4-yl)amino]cycloheptyl]methyl]carbamate is sourced from PubChem (CID 123773670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).