2-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-5-nitropyrimidin-4-amine

C12H13N5O2S — CID 97189194

IUPAC2-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-5-nitropyrimidin-4-amine
SMILESC[C@@H]1c2ccsc2CCN1c1ncc([N+](=O)[O-])c(N)n1
InChIInChI=1S/C12H13N5O2S/c1-7-8-3-5-20-10(8)2-4-16(7)12-14-6-9(17(18)19)11(13)15-12/h3,5-7H,2,4H2,1H3,(H2,13,14,15)/t7-/m1/s1
InChIKeyMXQRPRYYRFMPOE-SSDOTTSWSA-N
MW291.34 g/mol
LogP2.15
Rot. Bonds2

About 2-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-5-nitropyrimidin-4-amine

2-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-5-nitropyrimidin-4-amine (PubChem CID 97189194) has the molecular formula C12H13N5O2S and a molecular weight of 291.34 g/mol. Its IUPAC name is 2-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name2-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-5-nitropyrimidin-4-amine
PubChem CID97189194
Molecular FormulaC12H13N5O2S
Molecular Weight291.34 g/mol
Exact Mass291.08
IUPAC Name2-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-5-nitropyrimidin-4-amine
SMILESC[C@@H]1c2ccsc2CCN1c1ncc([N+](=O)[O-])c(N)n1
InChIInChI=1S/C12H13N5O2S/c1-7-8-3-5-20-10(8)2-4-16(7)12-14-6-9(17(18)19)11(13)15-12/h3,5-7H,2,4H2,1H3,(H2,13,14,15)/t7-/m1/s1
InChIKeyMXQRPRYYRFMPOE-SSDOTTSWSA-N
XLogP2.15
TPSA98.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-5-nitropyrimidin-4-amine?
The IUPAC name of 2-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-5-nitropyrimidin-4-amine (CID 97189194) is 2-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-5-nitropyrimidin-4-amine.
What is the SMILES notation for 2-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-5-nitropyrimidin-4-amine?
The canonical SMILES for 2-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-5-nitropyrimidin-4-amine is C[C@@H]1c2ccsc2CCN1c1ncc([N+](=O)[O-])c(N)n1.
What is the InChIKey of 2-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-5-nitropyrimidin-4-amine?
The InChIKey is MXQRPRYYRFMPOE-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H13N5O2S/c1-7-8-3-5-20-10(8)2-4-16(7)12-14-6-9(17(18)19)11(13)15-12/h3,5-7H,2,4H2,1H3,(H2,13,14,15)/t7-/m1/s1.
What are the key properties of 2-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-5-nitropyrimidin-4-amine?
2-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-5-nitropyrimidin-4-amine has a molecular weight of 291.34 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-5-nitropyrimidin-4-amine is sourced from PubChem (CID 97189194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).