tert-butyl N-[(2S)-5-(2-amino-4-chloropyrimidin-5-yl)pent-4-yn-2-yl]carbamate

C14H19ClN4O2 — CID 178023696

IUPACtert-butyl N-[(2S)-5-(2-amino-4-chloropyrimidin-5-yl)pent-4-yn-2-yl]carbamate
SMILESC[C@@H](CC#Cc1cnc(N)nc1Cl)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H19ClN4O2/c1-9(18-13(20)21-14(2,3)4)6-5-7-10-8-17-12(16)19-11(10)15/h8-9H,6H2,1-4H3,(H,18,20)(H2,16,17,19)/t9-/m0/s1
InChIKeyYEDIPWLSXYQDTD-VIFPVBQESA-N
MW310.79 g/mol
LogP2.37
Rot. Bonds2

About tert-butyl N-[(2S)-5-(2-amino-4-chloropyrimidin-5-yl)pent-4-yn-2-yl]carbamate

tert-butyl N-[(2S)-5-(2-amino-4-chloropyrimidin-5-yl)pent-4-yn-2-yl]carbamate (PubChem CID 178023696) has the molecular formula C14H19ClN4O2 and a molecular weight of 310.79 g/mol. Its IUPAC name is tert-butyl N-[(2S)-5-(2-amino-4-chloropyrimidin-5-yl)pent-4-yn-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-5-(2-amino-4-chloropyrimidin-5-yl)pent-4-yn-2-yl]carbamate
PubChem CID178023696
Molecular FormulaC14H19ClN4O2
Molecular Weight310.79 g/mol
Exact Mass310.12
IUPAC Nametert-butyl N-[(2S)-5-(2-amino-4-chloropyrimidin-5-yl)pent-4-yn-2-yl]carbamate
SMILESC[C@@H](CC#Cc1cnc(N)nc1Cl)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H19ClN4O2/c1-9(18-13(20)21-14(2,3)4)6-5-7-10-8-17-12(16)19-11(10)15/h8-9H,6H2,1-4H3,(H,18,20)(H2,16,17,19)/t9-/m0/s1
InChIKeyYEDIPWLSXYQDTD-VIFPVBQESA-N
XLogP2.37
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.79
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S)-5-[2,4-bis(methylamino)pyrimidin-5-yl]pent-4-yn-2-yl]carbamate
CID 178023719
tert-butyl N-[(E,2S)-5-(2-aminopyrimidin-5-yl)pent-4-en-2-yl]carbamate
CID 178023889
tert-butyl N-[(2R)-5-(6-amino-4-fluoro-3-pyridinyl)-1,1,1-trifluoropent-4-yn-2-yl]carbamate
CID 178023621
tert-butyl N-[(2R)-hex-4-yn-2-yl]carbamate
CID 163670253
tert-butyl N-[(E,2S)-5-(6-amino-4-chloro-5-methoxy-3-pyridinyl)pent-4-en-2-yl]carbamate
CID 178024399
tert-butyl N-[(1R)-4-(6-amino-5-chloro-3-pyridinyl)-1-phenylbut-3-ynyl]carbamate
CID 178024380
tert-butyl N-[(2S,3S)-6-[4-chloro-2-(trifluoromethyl)phenyl]-3-hydroxyhex-5-yn-2-yl]carbamate
CID 90087052
tert-butyl N-[(2S)-1-[5-[2-chloro-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]carbamate
CID 90052758
methyl (2S)-5-(2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate
CID 11337162
tert-butyl N-[1-(5-bromopyrimidin-2-yl)propan-2-yl]carbamate
CID 172851620
tert-butyl N-[1-[(2-chloro-3-methyl-4-pyridinyl)oxy]propan-2-yl]carbamate
CID 167472228
tert-butyl N-[(E,2S)-5-[6-amino-5-(methylsulfamoyl)-3-pyridinyl]pent-4-en-2-yl]carbamate
CID 178023798

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-5-(2-amino-4-chloropyrimidin-5-yl)pent-4-yn-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-5-(2-amino-4-chloropyrimidin-5-yl)pent-4-yn-2-yl]carbamate (CID 178023696) is tert-butyl N-[(2S)-5-(2-amino-4-chloropyrimidin-5-yl)pent-4-yn-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-5-(2-amino-4-chloropyrimidin-5-yl)pent-4-yn-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-5-(2-amino-4-chloropyrimidin-5-yl)pent-4-yn-2-yl]carbamate is C[C@@H](CC#Cc1cnc(N)nc1Cl)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-5-(2-amino-4-chloropyrimidin-5-yl)pent-4-yn-2-yl]carbamate?
The InChIKey is YEDIPWLSXYQDTD-VIFPVBQESA-N. The full InChI is InChI=1S/C14H19ClN4O2/c1-9(18-13(20)21-14(2,3)4)6-5-7-10-8-17-12(16)19-11(10)15/h8-9H,6H2,1-4H3,(H,18,20)(H2,16,17,19)/t9-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-5-(2-amino-4-chloropyrimidin-5-yl)pent-4-yn-2-yl]carbamate?
tert-butyl N-[(2S)-5-(2-amino-4-chloropyrimidin-5-yl)pent-4-yn-2-yl]carbamate has a molecular weight of 310.79 g/mol, XLogP of 2.37, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-5-(2-amino-4-chloropyrimidin-5-yl)pent-4-yn-2-yl]carbamate is sourced from PubChem (CID 178023696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).