tert-butyl 2,2-dimethyl-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butanoate;hydroiodide

C14H28IN3O2 — CID 122125604

IUPACtert-butyl 2,2-dimethyl-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butanoate;hydroiodide
SMILESCC(C)(C)OC(=O)C(C)(C)CCNC1=NCCCN1.I
InChIInChI=1S/C14H27N3O2.HI/c1-13(2,3)19-11(18)14(4,5)7-10-17-12-15-8-6-9-16-12;/h6-10H2,1-5H3,(H2,15,16,17);1H
InChIKeyZJCGHGYOYFTVBE-UHFFFAOYSA-N
MW397.30 g/mol
LogP2.30
Rot. Bonds4

About tert-butyl 2,2-dimethyl-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butanoate;hydroiodide

tert-butyl 2,2-dimethyl-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butanoate;hydroiodide (PubChem CID 122125604) has the molecular formula C14H28IN3O2 and a molecular weight of 397.30 g/mol. Its IUPAC name is tert-butyl 2,2-dimethyl-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butanoate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 2,2-dimethyl-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butanoate;hydroiodide
PubChem CID122125604
Molecular FormulaC14H28IN3O2
Molecular Weight397.30 g/mol
Exact Mass397.12
IUPAC Nametert-butyl 2,2-dimethyl-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butanoate;hydroiodide
SMILESCC(C)(C)OC(=O)C(C)(C)CCNC1=NCCCN1.I
InChIInChI=1S/C14H27N3O2.HI/c1-13(2,3)19-11(18)14(4,5)7-10-17-12-15-8-6-9-16-12;/h6-10H2,1-5H3,(H2,15,16,17);1H
InChIKeyZJCGHGYOYFTVBE-UHFFFAOYSA-N
XLogP2.30
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.30
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)acetate;hydroiodide
CID 119135660
tert-butyl N-ethyl-N-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethyl]carbamate
CID 110935245
2,2-dimethyl-N-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethyl]propanamide
CID 119113118
N-[2-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylamino)ethyl]acetamide
CID 164661243
tert-butyl N-[1-phenyl-2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethyl]carbamate;hydroiodide
CID 111465379
N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine;hydrobromide
CID 126835601
N'-(1,4,5,6-tetrahydropyrimidin-2-yl)ethane-1,2-diamine;dihydrochloride
CID 139950285
N-[2-[2-[2-[2-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylamino)ethoxy]ethoxy]ethoxy]ethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine;dihydroiodide
CID 3068118
N-[3-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]phenyl]acetamide;hydroiodide
CID 119115387
N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 110915833
N'-methyl-N'-phenyl-N-(1,4,5,6-tetrahydropyrimidin-2-yl)propane-1,3-diamine;hydroiodide
CID 110914236
N-[2-(4-methylpiperidin-1-yl)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 110915612

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2-dimethyl-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butanoate;hydroiodide?
The IUPAC name of tert-butyl 2,2-dimethyl-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butanoate;hydroiodide (CID 122125604) is tert-butyl 2,2-dimethyl-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butanoate;hydroiodide.
What is the SMILES notation for tert-butyl 2,2-dimethyl-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butanoate;hydroiodide?
The canonical SMILES for tert-butyl 2,2-dimethyl-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butanoate;hydroiodide is CC(C)(C)OC(=O)C(C)(C)CCNC1=NCCCN1.I.
What is the InChIKey of tert-butyl 2,2-dimethyl-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butanoate;hydroiodide?
The InChIKey is ZJCGHGYOYFTVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O2.HI/c1-13(2,3)19-11(18)14(4,5)7-10-17-12-15-8-6-9-16-12;/h6-10H2,1-5H3,(H2,15,16,17);1H.
What are the key properties of tert-butyl 2,2-dimethyl-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butanoate;hydroiodide?
tert-butyl 2,2-dimethyl-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butanoate;hydroiodide has a molecular weight of 397.30 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,2-dimethyl-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butanoate;hydroiodide is sourced from PubChem (CID 122125604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).