tert-butyl N-[3-[(6-amino-5-methanimidoylpyrimidin-4-yl)-propylamino]propyl]carbamate

C16H28N6O2 — CID 143569229

IUPACtert-butyl N-[3-[(6-amino-5-methanimidoylpyrimidin-4-yl)-propylamino]propyl]carbamate
SMILES[H]/N=C/c1c(N)ncnc1N(CCC)CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C16H28N6O2/c1-5-8-22(14-12(10-17)13(18)20-11-21-14)9-6-7-19-15(23)24-16(2,3)4/h10-11,17H,5-9H2,1-4H3,(H,19,23)(H2,18,20,21)/b17-10+
InChIKeyAZBTZFGEHIXILW-LICLKQGHSA-N
MW336.44 g/mol
LogP2.19
Rot. Bonds8

About tert-butyl N-[3-[(6-amino-5-methanimidoylpyrimidin-4-yl)-propylamino]propyl]carbamate

tert-butyl N-[3-[(6-amino-5-methanimidoylpyrimidin-4-yl)-propylamino]propyl]carbamate (PubChem CID 143569229) has the molecular formula C16H28N6O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is tert-butyl N-[3-[(6-amino-5-methanimidoylpyrimidin-4-yl)-propylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(6-amino-5-methanimidoylpyrimidin-4-yl)-propylamino]propyl]carbamate
PubChem CID143569229
Molecular FormulaC16H28N6O2
Molecular Weight336.44 g/mol
Exact Mass336.23
IUPAC Nametert-butyl N-[3-[(6-amino-5-methanimidoylpyrimidin-4-yl)-propylamino]propyl]carbamate
SMILES[H]/N=C/c1c(N)ncnc1N(CCC)CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C16H28N6O2/c1-5-8-22(14-12(10-17)13(18)20-11-21-14)9-6-7-19-15(23)24-16(2,3)4/h10-11,17H,5-9H2,1-4H3,(H,19,23)(H2,18,20,21)/b17-10+
InChIKeyAZBTZFGEHIXILW-LICLKQGHSA-N
XLogP2.19
TPSA117.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-[(5-amino-6-propoxypyrimidin-4-yl)amino]propyl]carbamate
CID 104932840
tert-butyl N-[2-[(5-amino-6-propoxypyrimidin-4-yl)amino]ethyl]carbamate
CID 104932898
tert-butyl N-[3-[3-aminopropyl(propyl)amino]propyl]carbamate
CID 170082175
tert-butyl N-[2-(2,5-diamino-4-methanimidoyl-N-methylanilino)ethyl]carbamate
CID 144847747
tert-butyl N-[[6-(dipropylamino)-5-methyl-3-pyridinyl]methyl]carbamate
CID 102544684
ethyl 2-[(6-amino-2-butoxy-5-nitropyrimidin-4-yl)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetate
CID 59359881
tert-butyl N-butylcarbamate;methane
CID 153346289
tert-butyl N-[3-[ethyl(methylsulfonyl)amino]propyl]carbamate
CID 63788881
tert-butyl N-[4-(dipropylamino)-4-oxobutyl]carbamate
CID 24689070
tert-butyl N-[2-[methoxy(methyl)amino]ethyl]carbamate
CID 123324286
tert-butyl N-[(4-amino-7H-pyrrolo[3,2-d]pyrimidin-6-yl)methyl]carbamate
CID 165066917
tert-butyl N-[3-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]propyl]carbamate
CID 103880078

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(6-amino-5-methanimidoylpyrimidin-4-yl)-propylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(6-amino-5-methanimidoylpyrimidin-4-yl)-propylamino]propyl]carbamate (CID 143569229) is tert-butyl N-[3-[(6-amino-5-methanimidoylpyrimidin-4-yl)-propylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(6-amino-5-methanimidoylpyrimidin-4-yl)-propylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(6-amino-5-methanimidoylpyrimidin-4-yl)-propylamino]propyl]carbamate is [H]/N=C/c1c(N)ncnc1N(CCC)CCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[(6-amino-5-methanimidoylpyrimidin-4-yl)-propylamino]propyl]carbamate?
The InChIKey is AZBTZFGEHIXILW-LICLKQGHSA-N. The full InChI is InChI=1S/C16H28N6O2/c1-5-8-22(14-12(10-17)13(18)20-11-21-14)9-6-7-19-15(23)24-16(2,3)4/h10-11,17H,5-9H2,1-4H3,(H,19,23)(H2,18,20,21)/b17-10+.
What are the key properties of tert-butyl N-[3-[(6-amino-5-methanimidoylpyrimidin-4-yl)-propylamino]propyl]carbamate?
tert-butyl N-[3-[(6-amino-5-methanimidoylpyrimidin-4-yl)-propylamino]propyl]carbamate has a molecular weight of 336.44 g/mol, XLogP of 2.19, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(6-amino-5-methanimidoylpyrimidin-4-yl)-propylamino]propyl]carbamate is sourced from PubChem (CID 143569229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).