3-N-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)butane-1,3-diamine

C12H18N4S — CID 83180101

IUPAC3-N-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)butane-1,3-diamine
SMILESCc1sc2ncnc(NC(C)CCN)c2c1C
InChIInChI=1S/C12H18N4S/c1-7(4-5-13)16-11-10-8(2)9(3)17-12(10)15-6-14-11/h6-7H,4-5,13H2,1-3H3,(H,14,15,16)
InChIKeySIMQOTQJDPNIRY-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.46
Rot. Bonds4

About 3-N-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)butane-1,3-diamine

3-N-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)butane-1,3-diamine (PubChem CID 83180101) has the molecular formula C12H18N4S and a molecular weight of 250.37 g/mol. Its IUPAC name is 3-N-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)butane-1,3-diamine.

Molecular Properties

Compound Name3-N-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)butane-1,3-diamine
PubChem CID83180101
Molecular FormulaC12H18N4S
Molecular Weight250.37 g/mol
Exact Mass250.13
IUPAC Name3-N-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)butane-1,3-diamine
SMILESCc1sc2ncnc(NC(C)CCN)c2c1C
InChIInChI=1S/C12H18N4S/c1-7(4-5-13)16-11-10-8(2)9(3)17-12(10)15-6-14-11/h6-7H,4-5,13H2,1-3H3,(H,14,15,16)
InChIKeySIMQOTQJDPNIRY-UHFFFAOYSA-N
XLogP2.46
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-N-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)butane-1,3-diamine?
The IUPAC name of 3-N-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)butane-1,3-diamine (CID 83180101) is 3-N-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)butane-1,3-diamine.
What is the SMILES notation for 3-N-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)butane-1,3-diamine?
The canonical SMILES for 3-N-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)butane-1,3-diamine is Cc1sc2ncnc(NC(C)CCN)c2c1C.
What is the InChIKey of 3-N-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)butane-1,3-diamine?
The InChIKey is SIMQOTQJDPNIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4S/c1-7(4-5-13)16-11-10-8(2)9(3)17-12(10)15-6-14-11/h6-7H,4-5,13H2,1-3H3,(H,14,15,16).
What are the key properties of 3-N-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)butane-1,3-diamine?
3-N-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)butane-1,3-diamine has a molecular weight of 250.37 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)butane-1,3-diamine is sourced from PubChem (CID 83180101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).