tert-butyl N-[3-[(5-bromo-2-chloro-1,4-dihydropyrimidin-4-yl)amino]propyl]-N-methylcarbamate

C13H22BrClN4O2 — CID 163602159

IUPACtert-butyl N-[3-[(5-bromo-2-chloro-1,4-dihydropyrimidin-4-yl)amino]propyl]-N-methylcarbamate
SMILESCN(CCCNC1N=C(Cl)NC=C1Br)C(=O)OC(C)(C)C
InChIInChI=1S/C13H22BrClN4O2/c1-13(2,3)21-12(20)19(4)7-5-6-16-10-9(14)8-17-11(15)18-10/h8,10,16H,5-7H2,1-4H3,(H,17,18)
InChIKeyGYOWYIUWKRQXJT-UHFFFAOYSA-N
MW381.70 g/mol
LogP2.59
Rot. Bonds5

About tert-butyl N-[3-[(5-bromo-2-chloro-1,4-dihydropyrimidin-4-yl)amino]propyl]-N-methylcarbamate

tert-butyl N-[3-[(5-bromo-2-chloro-1,4-dihydropyrimidin-4-yl)amino]propyl]-N-methylcarbamate (PubChem CID 163602159) has the molecular formula C13H22BrClN4O2 and a molecular weight of 381.70 g/mol. Its IUPAC name is tert-butyl N-[3-[(5-bromo-2-chloro-1,4-dihydropyrimidin-4-yl)amino]propyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(5-bromo-2-chloro-1,4-dihydropyrimidin-4-yl)amino]propyl]-N-methylcarbamate
PubChem CID163602159
Molecular FormulaC13H22BrClN4O2
Molecular Weight381.70 g/mol
Exact Mass380.06
IUPAC Nametert-butyl N-[3-[(5-bromo-2-chloro-1,4-dihydropyrimidin-4-yl)amino]propyl]-N-methylcarbamate
SMILESCN(CCCNC1N=C(Cl)NC=C1Br)C(=O)OC(C)(C)C
InChIInChI=1S/C13H22BrClN4O2/c1-13(2,3)21-12(20)19(4)7-5-6-16-10-9(14)8-17-11(15)18-10/h8,10,16H,5-7H2,1-4H3,(H,17,18)
InChIKeyGYOWYIUWKRQXJT-UHFFFAOYSA-N
XLogP2.59
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.70
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl N-[3-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]propyl]-N-methylcarbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(5-bromo-2-chloro-1,4-dihydropyrimidin-4-yl)amino]propyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[3-[(5-bromo-2-chloro-1,4-dihydropyrimidin-4-yl)amino]propyl]-N-methylcarbamate (CID 163602159) is tert-butyl N-[3-[(5-bromo-2-chloro-1,4-dihydropyrimidin-4-yl)amino]propyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[3-[(5-bromo-2-chloro-1,4-dihydropyrimidin-4-yl)amino]propyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[3-[(5-bromo-2-chloro-1,4-dihydropyrimidin-4-yl)amino]propyl]-N-methylcarbamate is CN(CCCNC1N=C(Cl)NC=C1Br)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[(5-bromo-2-chloro-1,4-dihydropyrimidin-4-yl)amino]propyl]-N-methylcarbamate?
The InChIKey is GYOWYIUWKRQXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrClN4O2/c1-13(2,3)21-12(20)19(4)7-5-6-16-10-9(14)8-17-11(15)18-10/h8,10,16H,5-7H2,1-4H3,(H,17,18).
What are the key properties of tert-butyl N-[3-[(5-bromo-2-chloro-1,4-dihydropyrimidin-4-yl)amino]propyl]-N-methylcarbamate?
tert-butyl N-[3-[(5-bromo-2-chloro-1,4-dihydropyrimidin-4-yl)amino]propyl]-N-methylcarbamate has a molecular weight of 381.70 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(5-bromo-2-chloro-1,4-dihydropyrimidin-4-yl)amino]propyl]-N-methylcarbamate is sourced from PubChem (CID 163602159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).