tert-butyl N-[3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]propyl]carbamate

C15H24N4O3 — CID 136900906

IUPACtert-butyl N-[3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNc1cc(=O)[nH]c(C2CC2)n1
InChIInChI=1S/C15H24N4O3/c1-15(2,3)22-14(21)17-8-4-7-16-11-9-12(20)19-13(18-11)10-5-6-10/h9-10H,4-8H2,1-3H3,(H,17,21)(H2,16,18,19,20)
InChIKeyDSCOTNYPIRCYKD-UHFFFAOYSA-N
MW308.38 g/mol
LogP1.97
Rot. Bonds6

About tert-butyl N-[3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]propyl]carbamate

tert-butyl N-[3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]propyl]carbamate (PubChem CID 136900906) has the molecular formula C15H24N4O3 and a molecular weight of 308.38 g/mol. Its IUPAC name is tert-butyl N-[3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]propyl]carbamate
PubChem CID136900906
Molecular FormulaC15H24N4O3
Molecular Weight308.38 g/mol
Exact Mass308.18
IUPAC Nametert-butyl N-[3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNc1cc(=O)[nH]c(C2CC2)n1
InChIInChI=1S/C15H24N4O3/c1-15(2,3)22-14(21)17-8-4-7-16-11-9-12(20)19-13(18-11)10-5-6-10/h9-10H,4-8H2,1-3H3,(H,17,21)(H2,16,18,19,20)
InChIKeyDSCOTNYPIRCYKD-UHFFFAOYSA-N
XLogP1.97
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]propyl]carbamate (CID 136900906) is tert-butyl N-[3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]propyl]carbamate is CC(C)(C)OC(=O)NCCCNc1cc(=O)[nH]c(C2CC2)n1.
What is the InChIKey of tert-butyl N-[3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]propyl]carbamate?
The InChIKey is DSCOTNYPIRCYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O3/c1-15(2,3)22-14(21)17-8-4-7-16-11-9-12(20)19-13(18-11)10-5-6-10/h9-10H,4-8H2,1-3H3,(H,17,21)(H2,16,18,19,20).
What are the key properties of tert-butyl N-[3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]propyl]carbamate?
tert-butyl N-[3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]propyl]carbamate has a molecular weight of 308.38 g/mol, XLogP of 1.97, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]propyl]carbamate is sourced from PubChem (CID 136900906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).