methyl 4-(pent-3-ynylamino)pyrimidine-2-carboxylate

C11H13N3O2 — CID 116644639

IUPACmethyl 4-(pent-3-ynylamino)pyrimidine-2-carboxylate
SMILESCC#CCCNc1ccnc(C(=O)OC)n1
InChIInChI=1S/C11H13N3O2/c1-3-4-5-7-12-9-6-8-13-10(14-9)11(15)16-2/h6,8H,5,7H2,1-2H3,(H,12,13,14)
InChIKeyJJFAXPHZKISLLU-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.09
Rot. Bonds4

About methyl 4-(pent-3-ynylamino)pyrimidine-2-carboxylate

methyl 4-(pent-3-ynylamino)pyrimidine-2-carboxylate (PubChem CID 116644639) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is methyl 4-(pent-3-ynylamino)pyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(pent-3-ynylamino)pyrimidine-2-carboxylate
PubChem CID116644639
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Namemethyl 4-(pent-3-ynylamino)pyrimidine-2-carboxylate
SMILESCC#CCCNc1ccnc(C(=O)OC)n1
InChIInChI=1S/C11H13N3O2/c1-3-4-5-7-12-9-6-8-13-10(14-9)11(15)16-2/h6,8H,5,7H2,1-2H3,(H,12,13,14)
InChIKeyJJFAXPHZKISLLU-UHFFFAOYSA-N
XLogP1.09
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(3-methoxy-3-oxopropyl)amino]pyrimidine-2-carboxylate
CID 66285632
methyl 4-[2-(dimethylcarbamoylamino)ethylamino]pyrimidine-2-carboxylate
CID 83114374
methyl 4-(4-propan-2-yloxybutylamino)pyrimidine-2-carboxylate
CID 106012538
methyl 4-(2-phenylsulfanylethylamino)pyrimidine-2-carboxylate
CID 66286042
methyl 4-[2-[2-methoxyethyl(methyl)amino]ethylamino]pyrimidine-2-carboxylate
CID 66284658
methyl 4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]pyrimidine-2-carboxylate
CID 80688690
methyl 4-[2-(triazol-1-yl)ethylamino]pyrimidine-2-carboxylate
CID 113412962
methyl 4-[(4-hydroxy-2,2-dimethylbutyl)amino]pyrimidine-2-carboxylate
CID 114149569
methyl 4-(2,2-dicyclopropylethylamino)pyrimidine-2-carboxylate
CID 66285080
4-[(2-methoxycarbonylpyrimidin-4-yl)amino]-3-methylbutanoic acid
CID 81066836
methyl 4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]pyrimidine-2-carboxylate
CID 106254630
methyl 4-(1H-pyrazol-5-ylmethylamino)pyrimidine-2-carboxylate
CID 66286447

Frequently Asked Questions

What is the IUPAC name of methyl 4-(pent-3-ynylamino)pyrimidine-2-carboxylate?
The IUPAC name of methyl 4-(pent-3-ynylamino)pyrimidine-2-carboxylate (CID 116644639) is methyl 4-(pent-3-ynylamino)pyrimidine-2-carboxylate.
What is the SMILES notation for methyl 4-(pent-3-ynylamino)pyrimidine-2-carboxylate?
The canonical SMILES for methyl 4-(pent-3-ynylamino)pyrimidine-2-carboxylate is CC#CCCNc1ccnc(C(=O)OC)n1.
What is the InChIKey of methyl 4-(pent-3-ynylamino)pyrimidine-2-carboxylate?
The InChIKey is JJFAXPHZKISLLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2/c1-3-4-5-7-12-9-6-8-13-10(14-9)11(15)16-2/h6,8H,5,7H2,1-2H3,(H,12,13,14).
What are the key properties of methyl 4-(pent-3-ynylamino)pyrimidine-2-carboxylate?
methyl 4-(pent-3-ynylamino)pyrimidine-2-carboxylate has a molecular weight of 219.24 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(pent-3-ynylamino)pyrimidine-2-carboxylate is sourced from PubChem (CID 116644639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).