tert-butyl N-[3-[(4-aminopyrimidin-5-yl)amino]-3-oxopropyl]carbamate

C12H19N5O3 — CID 70812164

IUPACtert-butyl N-[3-[(4-aminopyrimidin-5-yl)amino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)Nc1cncnc1N
InChIInChI=1S/C12H19N5O3/c1-12(2,3)20-11(19)15-5-4-9(18)17-8-6-14-7-16-10(8)13/h6-7H,4-5H2,1-3H3,(H,15,19)(H,17,18)(H2,13,14,16)
InChIKeyGKUWDIKEXNTAFQ-UHFFFAOYSA-N
MW281.32 g/mol
LogP0.91
Rot. Bonds4

About tert-butyl N-[3-[(4-aminopyrimidin-5-yl)amino]-3-oxopropyl]carbamate

tert-butyl N-[3-[(4-aminopyrimidin-5-yl)amino]-3-oxopropyl]carbamate (PubChem CID 70812164) has the molecular formula C12H19N5O3 and a molecular weight of 281.32 g/mol. Its IUPAC name is tert-butyl N-[3-[(4-aminopyrimidin-5-yl)amino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(4-aminopyrimidin-5-yl)amino]-3-oxopropyl]carbamate
PubChem CID70812164
Molecular FormulaC12H19N5O3
Molecular Weight281.32 g/mol
Exact Mass281.15
IUPAC Nametert-butyl N-[3-[(4-aminopyrimidin-5-yl)amino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)Nc1cncnc1N
InChIInChI=1S/C12H19N5O3/c1-12(2,3)20-11(19)15-5-4-9(18)17-8-6-14-7-16-10(8)13/h6-7H,4-5H2,1-3H3,(H,15,19)(H,17,18)(H2,13,14,16)
InChIKeyGKUWDIKEXNTAFQ-UHFFFAOYSA-N
XLogP0.91
TPSA119.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-(4-aminopyrimidin-5-yl)carbamate
CID 45092116
benzene-1,2-diamine;tert-butyl N-[3-(2-aminoanilino)-3-oxopropyl]carbamate
CID 162109745
tert-butyl N-[3-oxo-3-(pyrazin-2-ylamino)propyl]carbamate
CID 122135229
tert-butyl N-[3-[[5-amino-1-(2-fluoroethyl)pyrazol-4-yl]amino]-3-oxopropyl]carbamate
CID 86593418
tert-butyl N-[3-(4-amino-3,5-dichloroanilino)-3-oxopropyl]carbamate
CID 51266128
tert-butyl N-[3-(2-chloro-4-sulfamoylanilino)-3-oxopropyl]carbamate
CID 10667340
tert-butyl N-[3-(2-iodo-4-sulfamoylanilino)-3-oxopropyl]carbamate
CID 10742938
tert-butyl N-[3-[[5-(hydroxymethyl)-2-pyridinyl]amino]-3-oxopropyl]carbamate
CID 167767355
tert-butyl N-[3-(4-bromo-2-hydroxyanilino)-3-oxopropyl]carbamate
CID 162755844
tert-butyl N-[3-[4-tert-butyl-2-[4-[5-tert-butyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]phenyl]anilino]-3-oxopropyl]carbamate
CID 52936926
tert-butyl N-[(4-amino-7H-pyrrolo[3,2-d]pyrimidin-6-yl)methyl]carbamate
CID 165066917
tert-butyl N-[3-oxo-3-[2-(3-phenoxypropanoylamino)anilino]propyl]carbamate
CID 108920262

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(4-aminopyrimidin-5-yl)amino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(4-aminopyrimidin-5-yl)amino]-3-oxopropyl]carbamate (CID 70812164) is tert-butyl N-[3-[(4-aminopyrimidin-5-yl)amino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(4-aminopyrimidin-5-yl)amino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(4-aminopyrimidin-5-yl)amino]-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)Nc1cncnc1N.
What is the InChIKey of tert-butyl N-[3-[(4-aminopyrimidin-5-yl)amino]-3-oxopropyl]carbamate?
The InChIKey is GKUWDIKEXNTAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O3/c1-12(2,3)20-11(19)15-5-4-9(18)17-8-6-14-7-16-10(8)13/h6-7H,4-5H2,1-3H3,(H,15,19)(H,17,18)(H2,13,14,16).
What are the key properties of tert-butyl N-[3-[(4-aminopyrimidin-5-yl)amino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[(4-aminopyrimidin-5-yl)amino]-3-oxopropyl]carbamate has a molecular weight of 281.32 g/mol, XLogP of 0.91, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(4-aminopyrimidin-5-yl)amino]-3-oxopropyl]carbamate is sourced from PubChem (CID 70812164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).