tert-butyl N-(pyridin-3-ylmethyl)-N-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]carbamate;hydroiodide

C18H30IN5O2 — CID 110927276

IUPACtert-butyl N-(pyridin-3-ylmethyl)-N-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]carbamate;hydroiodide
SMILESCC(C)(C)OC(=O)N(CCCNC1=NCCCN1)Cc1cccnc1.I
InChIInChI=1S/C18H29N5O2.HI/c1-18(2,3)25-17(24)23(14-15-7-4-8-19-13-15)12-6-11-22-16-20-9-5-10-21-16;/h4,7-8,13H,5-6,9-12,14H2,1-3H3,(H2,20,21,22);1H
InChIKeyUGGZFNSBCJGRRX-UHFFFAOYSA-N
MW475.38 g/mol
LogP2.77
Rot. Bonds6

About tert-butyl N-(pyridin-3-ylmethyl)-N-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]carbamate;hydroiodide

tert-butyl N-(pyridin-3-ylmethyl)-N-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]carbamate;hydroiodide (PubChem CID 110927276) has the molecular formula C18H30IN5O2 and a molecular weight of 475.38 g/mol. Its IUPAC name is tert-butyl N-(pyridin-3-ylmethyl)-N-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-(pyridin-3-ylmethyl)-N-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]carbamate;hydroiodide
PubChem CID110927276
Molecular FormulaC18H30IN5O2
Molecular Weight475.38 g/mol
Exact Mass475.14
IUPAC Nametert-butyl N-(pyridin-3-ylmethyl)-N-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]carbamate;hydroiodide
SMILESCC(C)(C)OC(=O)N(CCCNC1=NCCCN1)Cc1cccnc1.I
InChIInChI=1S/C18H29N5O2.HI/c1-18(2,3)25-17(24)23(14-15-7-4-8-19-13-15)12-6-11-22-16-20-9-5-10-21-16;/h4,7-8,13H,5-6,9-12,14H2,1-3H3,(H2,20,21,22);1H
InChIKeyUGGZFNSBCJGRRX-UHFFFAOYSA-N
XLogP2.77
TPSA78.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.38
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[(2-methylcyclopropanecarbonyl)amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
CID 47061357
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tert-butyl N-[2-(dimethylamino)ethyl]-N-(pyridin-3-ylmethyl)carbamate
CID 63788521
tert-butyl N-[3-[(N-butyl-N'-methylcarbamimidoyl)amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
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tert-butyl N-ethyl-N-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethyl]carbamate
CID 110935245
tert-butyl N-[3-[(6-methylpyridine-2-carbonyl)amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
CID 60528038
tert-butyl N-[3-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
CID 110975621
tert-butyl N-[3-[[3-methyl-2-[(2-phenylacetyl)amino]butanoyl]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
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3-[(2-methylpropan-2-yl)oxycarbonyl-(3-pyridin-3-ylpropyl)amino]propanoic acid
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tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[3-(pyridin-3-ylmethylamino)propyl]carbamate
CID 68692643
tert-butyl N-[3-[2-(4-methoxyphenyl)sulfanylpropanoylamino]propyl]-N-(pyridin-3-ylmethyl)carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(pyridin-3-ylmethyl)-N-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-(pyridin-3-ylmethyl)-N-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]carbamate;hydroiodide (CID 110927276) is tert-butyl N-(pyridin-3-ylmethyl)-N-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-(pyridin-3-ylmethyl)-N-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-(pyridin-3-ylmethyl)-N-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]carbamate;hydroiodide is CC(C)(C)OC(=O)N(CCCNC1=NCCCN1)Cc1cccnc1.I.
What is the InChIKey of tert-butyl N-(pyridin-3-ylmethyl)-N-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]carbamate;hydroiodide?
The InChIKey is UGGZFNSBCJGRRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O2.HI/c1-18(2,3)25-17(24)23(14-15-7-4-8-19-13-15)12-6-11-22-16-20-9-5-10-21-16;/h4,7-8,13H,5-6,9-12,14H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of tert-butyl N-(pyridin-3-ylmethyl)-N-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]carbamate;hydroiodide?
tert-butyl N-(pyridin-3-ylmethyl)-N-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]carbamate;hydroiodide has a molecular weight of 475.38 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(pyridin-3-ylmethyl)-N-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]carbamate;hydroiodide is sourced from PubChem (CID 110927276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).