tert-butyl N-[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl]carbamate

C18H33N5O2 — CID 86633392

IUPACtert-butyl N-[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl]carbamate
SMILESCCCCCNc1nc(N)nc(C)c1CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C18H33N5O2/c1-6-7-8-11-20-15-14(13(2)22-16(19)23-15)10-9-12-21-17(24)25-18(3,4)5/h6-12H2,1-5H3,(H,21,24)(H3,19,20,22,23)
InChIKeyJXUXOTIPPLCZJF-UHFFFAOYSA-N
MW351.50 g/mol
LogP3.43
Rot. Bonds9

About tert-butyl N-[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl]carbamate

tert-butyl N-[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl]carbamate (PubChem CID 86633392) has the molecular formula C18H33N5O2 and a molecular weight of 351.50 g/mol. Its IUPAC name is tert-butyl N-[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl]carbamate
PubChem CID86633392
Molecular FormulaC18H33N5O2
Molecular Weight351.50 g/mol
Exact Mass351.26
IUPAC Nametert-butyl N-[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl]carbamate
SMILESCCCCCNc1nc(N)nc(C)c1CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C18H33N5O2/c1-6-7-8-11-20-15-14(13(2)22-16(19)23-15)10-9-12-21-17(24)25-18(3,4)5/h6-12H2,1-5H3,(H,21,24)(H3,19,20,22,23)
InChIKeyJXUXOTIPPLCZJF-UHFFFAOYSA-N
XLogP3.43
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.50
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl]carbamate (CID 86633392) is tert-butyl N-[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl]carbamate is CCCCCNc1nc(N)nc(C)c1CCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl]carbamate?
The InChIKey is JXUXOTIPPLCZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N5O2/c1-6-7-8-11-20-15-14(13(2)22-16(19)23-15)10-9-12-21-17(24)25-18(3,4)5/h6-12H2,1-5H3,(H,21,24)(H3,19,20,22,23).
What are the key properties of tert-butyl N-[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl]carbamate?
tert-butyl N-[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl]carbamate has a molecular weight of 351.50 g/mol, XLogP of 3.43, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl]carbamate is sourced from PubChem (CID 86633392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).