[5-amino-4-(6-methyl-2-pyridinyl)-2-(prop-2-enylamino)thieno[2,3-d]pyrimidin-6-yl] carbamate

C16H16N6O2S — CID 68632118

IUPAC[5-amino-4-(6-methyl-2-pyridinyl)-2-(prop-2-enylamino)thieno[2,3-d]pyrimidin-6-yl] carbamate
SMILESC=CCNc1nc(-c2cccc(C)n2)c2c(N)c(OC(N)=O)sc2n1
InChIInChI=1S/C16H16N6O2S/c1-3-7-19-16-21-12(9-6-4-5-8(2)20-9)10-11(17)14(24-15(18)23)25-13(10)22-16/h3-6H,1,7,17H2,2H3,(H2,18,23)(H,19,21,22)
InChIKeyNNRWJCFAXUSURO-UHFFFAOYSA-N
MW356.41 g/mol
LogP2.70
Rot. Bonds5

About [5-amino-4-(6-methyl-2-pyridinyl)-2-(prop-2-enylamino)thieno[2,3-d]pyrimidin-6-yl] carbamate

[5-amino-4-(6-methyl-2-pyridinyl)-2-(prop-2-enylamino)thieno[2,3-d]pyrimidin-6-yl] carbamate (PubChem CID 68632118) has the molecular formula C16H16N6O2S and a molecular weight of 356.41 g/mol. Its IUPAC name is [5-amino-4-(6-methyl-2-pyridinyl)-2-(prop-2-enylamino)thieno[2,3-d]pyrimidin-6-yl] carbamate.

Molecular Properties

Compound Name[5-amino-4-(6-methyl-2-pyridinyl)-2-(prop-2-enylamino)thieno[2,3-d]pyrimidin-6-yl] carbamate
PubChem CID68632118
Molecular FormulaC16H16N6O2S
Molecular Weight356.41 g/mol
Exact Mass356.11
IUPAC Name[5-amino-4-(6-methyl-2-pyridinyl)-2-(prop-2-enylamino)thieno[2,3-d]pyrimidin-6-yl] carbamate
SMILESC=CCNc1nc(-c2cccc(C)n2)c2c(N)c(OC(N)=O)sc2n1
InChIInChI=1S/C16H16N6O2S/c1-3-7-19-16-21-12(9-6-4-5-8(2)20-9)10-11(17)14(24-15(18)23)25-13(10)22-16/h3-6H,1,7,17H2,2H3,(H2,18,23)(H,19,21,22)
InChIKeyNNRWJCFAXUSURO-UHFFFAOYSA-N
XLogP2.70
TPSA129.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-amino-4-(6-methyl-2-pyridinyl)-2-(prop-2-enylamino)thieno[2,3-d]pyrimidin-6-yl] carbamate?
The IUPAC name of [5-amino-4-(6-methyl-2-pyridinyl)-2-(prop-2-enylamino)thieno[2,3-d]pyrimidin-6-yl] carbamate (CID 68632118) is [5-amino-4-(6-methyl-2-pyridinyl)-2-(prop-2-enylamino)thieno[2,3-d]pyrimidin-6-yl] carbamate.
What is the SMILES notation for [5-amino-4-(6-methyl-2-pyridinyl)-2-(prop-2-enylamino)thieno[2,3-d]pyrimidin-6-yl] carbamate?
The canonical SMILES for [5-amino-4-(6-methyl-2-pyridinyl)-2-(prop-2-enylamino)thieno[2,3-d]pyrimidin-6-yl] carbamate is C=CCNc1nc(-c2cccc(C)n2)c2c(N)c(OC(N)=O)sc2n1.
What is the InChIKey of [5-amino-4-(6-methyl-2-pyridinyl)-2-(prop-2-enylamino)thieno[2,3-d]pyrimidin-6-yl] carbamate?
The InChIKey is NNRWJCFAXUSURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O2S/c1-3-7-19-16-21-12(9-6-4-5-8(2)20-9)10-11(17)14(24-15(18)23)25-13(10)22-16/h3-6H,1,7,17H2,2H3,(H2,18,23)(H,19,21,22).
What are the key properties of [5-amino-4-(6-methyl-2-pyridinyl)-2-(prop-2-enylamino)thieno[2,3-d]pyrimidin-6-yl] carbamate?
[5-amino-4-(6-methyl-2-pyridinyl)-2-(prop-2-enylamino)thieno[2,3-d]pyrimidin-6-yl] carbamate has a molecular weight of 356.41 g/mol, XLogP of 2.70, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-4-(6-methyl-2-pyridinyl)-2-(prop-2-enylamino)thieno[2,3-d]pyrimidin-6-yl] carbamate is sourced from PubChem (CID 68632118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).