tert-butyl N-[1-phenyl-2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethyl]carbamate;hydroiodide

C17H27IN4O2 — CID 111465379

IUPACtert-butyl N-[1-phenyl-2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethyl]carbamate;hydroiodide
SMILESCC(C)(C)OC(=O)NC(CNC1=NCCCN1)c1ccccc1.I
InChIInChI=1S/C17H26N4O2.HI/c1-17(2,3)23-16(22)21-14(13-8-5-4-6-9-13)12-20-15-18-10-7-11-19-15;/h4-6,8-9,14H,7,10-12H2,1-3H3,(H,21,22)(H2,18,19,20);1H
InChIKeyVUHIYKJFJLDGKV-UHFFFAOYSA-N
MW446.33 g/mol
LogP2.81
Rot. Bonds4

About tert-butyl N-[1-phenyl-2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethyl]carbamate;hydroiodide

tert-butyl N-[1-phenyl-2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethyl]carbamate;hydroiodide (PubChem CID 111465379) has the molecular formula C17H27IN4O2 and a molecular weight of 446.33 g/mol. Its IUPAC name is tert-butyl N-[1-phenyl-2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[1-phenyl-2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethyl]carbamate;hydroiodide
PubChem CID111465379
Molecular FormulaC17H27IN4O2
Molecular Weight446.33 g/mol
Exact Mass446.12
IUPAC Nametert-butyl N-[1-phenyl-2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethyl]carbamate;hydroiodide
SMILESCC(C)(C)OC(=O)NC(CNC1=NCCCN1)c1ccccc1.I
InChIInChI=1S/C17H26N4O2.HI/c1-17(2,3)23-16(22)21-14(13-8-5-4-6-9-13)12-20-15-18-10-7-11-19-15;/h4-6,8-9,14H,7,10-12H2,1-3H3,(H,21,22)(H2,18,19,20);1H
InChIKeyVUHIYKJFJLDGKV-UHFFFAOYSA-N
XLogP2.81
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.33
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-(methylamino)-1-phenylethyl]carbamate
CID 74220322
tert-butyl N-[2-(cyclopentylamino)-1-phenylethyl]carbamate
CID 103700824
tert-butyl 2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)acetate;hydroiodide
CID 119135660
methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 56979796
tert-butyl N-[2-[(2-methylcyclopentyl)amino]-1-phenylethyl]carbamate
CID 103748481
2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]amino]butanoic acid
CID 107241106
tert-butyl N-[(1R)-2-[(2-methyl-1-piperidin-4-ylpropyl)amino]-1-phenylethyl]carbamate
CID 69313098
tert-butyl N-[2-(butylamino)-1-phenylethyl]carbamate
CID 107241116
tert-butyl N-[2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]-1-phenylethyl]carbamate;hydroiodide
CID 111759588
tert-butyl N-[(1S)-2-ethoxy-1-phenylethyl]carbamate
CID 141256411
tert-butyl 2,2-dimethyl-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butanoate;hydroiodide
CID 122125604
tert-butyl N-[(1S)-4-(methylamino)-4-oxo-1-phenylbutyl]carbamate
CID 95338637

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-phenyl-2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[1-phenyl-2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethyl]carbamate;hydroiodide (CID 111465379) is tert-butyl N-[1-phenyl-2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[1-phenyl-2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[1-phenyl-2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethyl]carbamate;hydroiodide is CC(C)(C)OC(=O)NC(CNC1=NCCCN1)c1ccccc1.I.
What is the InChIKey of tert-butyl N-[1-phenyl-2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethyl]carbamate;hydroiodide?
The InChIKey is VUHIYKJFJLDGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O2.HI/c1-17(2,3)23-16(22)21-14(13-8-5-4-6-9-13)12-20-15-18-10-7-11-19-15;/h4-6,8-9,14H,7,10-12H2,1-3H3,(H,21,22)(H2,18,19,20);1H.
What are the key properties of tert-butyl N-[1-phenyl-2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethyl]carbamate;hydroiodide?
tert-butyl N-[1-phenyl-2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethyl]carbamate;hydroiodide has a molecular weight of 446.33 g/mol, XLogP of 2.81, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-phenyl-2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethyl]carbamate;hydroiodide is sourced from PubChem (CID 111465379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).