tert-butyl N-methyl-N-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]carbamate

C13H26N4O2 — CID 110915009

IUPACtert-butyl N-methyl-N-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]carbamate
SMILESCN(CCCNC1=NCCCN1)C(=O)OC(C)(C)C
InChIInChI=1S/C13H26N4O2/c1-13(2,3)19-12(18)17(4)10-6-9-16-11-14-7-5-8-15-11/h5-10H2,1-4H3,(H2,14,15,16)
InChIKeyZWJYUJZFPIVIIT-UHFFFAOYSA-N
MW270.38 g/mol
LogP1.18
Rot. Bonds4

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

tert-butyl N-methyl-N-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]carbamate (PubChem CID 110915009) has the molecular formula C13H26N4O2 and a molecular weight of 270.38 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]carbamate
PubChem CID110915009
Molecular FormulaC13H26N4O2
Molecular Weight270.38 g/mol
Exact Mass270.21
IUPAC Nametert-butyl N-methyl-N-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]carbamate
SMILESCN(CCCNC1=NCCCN1)C(=O)OC(C)(C)C
InChIInChI=1S/C13H26N4O2/c1-13(2,3)19-12(18)17(4)10-6-9-16-11-14-7-5-8-15-11/h5-10H2,1-4H3,(H2,14,15,16)
InChIKeyZWJYUJZFPIVIIT-UHFFFAOYSA-N
XLogP1.18
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(1,4,5,6-tetrahydropyrimidin-2-yl)carbamate
CID 10512203
tert-butyl 2-amino-5,6-dihydropyrimidine-1(4H)-carboxylate
CID 45089505
tert-butyl (NE)-N-[amino-(2-methylpropylcarbamoylamino)methylidene]carbamate
CID 11694555
t-Butyl 2-(t-butylamino)-5,6-dihydropyrimidine-1(4h)-carboxylate
CID 169502401
tert-butyl N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate
CID 109471603
tert-butyl N-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-N-methylcarbamate
CID 109473035
tert-butyl N-methyl-N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 109473532
tert-butyl N-methyl-N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]carbamate
CID 109473533
tert-butyl N-ethyl-N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]carbamate
CID 109473991
tert-butyl N-methyl-N-[2-methyl-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 109474150
tert-butyl N-methyl-N-[2-methyl-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]carbamate
CID 109474151
tert-butyl N-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide
CID 109474614

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]carbamate (CID 110915009) is tert-butyl N-methyl-N-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]carbamate is CN(CCCNC1=NCCCN1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]carbamate?
The InChIKey is ZWJYUJZFPIVIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4O2/c1-13(2,3)19-12(18)17(4)10-6-9-16-11-14-7-5-8-15-11/h5-10H2,1-4H3,(H2,14,15,16).
What are the key properties of tert-butyl N-methyl-N-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]carbamate?
tert-butyl N-methyl-N-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]carbamate has a molecular weight of 270.38 g/mol, XLogP of 1.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]carbamate is sourced from PubChem (CID 110915009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).