1-tert-butyl-3-[7-methyl-2-(prop-2-enylamino)thieno[3,2-d]pyrimidin-4-yl]urea;hydrochloride

C15H22ClN5OS — CID 18326505

IUPAC1-tert-butyl-3-[7-methyl-2-(prop-2-enylamino)thieno[3,2-d]pyrimidin-4-yl]urea;hydrochloride
SMILESC=CCNc1nc(NC(=O)NC(C)(C)C)c2scc(C)c2n1.Cl
InChIInChI=1S/C15H21N5OS.ClH/c1-6-7-16-13-17-10-9(2)8-22-11(10)12(18-13)19-14(21)20-15(3,4)5;/h6,8H,1,7H2,2-5H3,(H3,16,17,18,19,20,21);1H
InChIKeyAWVLIQNJALOEGJ-UHFFFAOYSA-N
MW355.90 g/mol
LogP3.94
Rot. Bonds4

About 1-tert-butyl-3-[7-methyl-2-(prop-2-enylamino)thieno[3,2-d]pyrimidin-4-yl]urea;hydrochloride

1-tert-butyl-3-[7-methyl-2-(prop-2-enylamino)thieno[3,2-d]pyrimidin-4-yl]urea;hydrochloride (PubChem CID 18326505) has the molecular formula C15H22ClN5OS and a molecular weight of 355.90 g/mol. Its IUPAC name is 1-tert-butyl-3-[7-methyl-2-(prop-2-enylamino)thieno[3,2-d]pyrimidin-4-yl]urea;hydrochloride.

Molecular Properties

Compound Name1-tert-butyl-3-[7-methyl-2-(prop-2-enylamino)thieno[3,2-d]pyrimidin-4-yl]urea;hydrochloride
PubChem CID18326505
Molecular FormulaC15H22ClN5OS
Molecular Weight355.90 g/mol
Exact Mass355.12
IUPAC Name1-tert-butyl-3-[7-methyl-2-(prop-2-enylamino)thieno[3,2-d]pyrimidin-4-yl]urea;hydrochloride
SMILESC=CCNc1nc(NC(=O)NC(C)(C)C)c2scc(C)c2n1.Cl
InChIInChI=1S/C15H21N5OS.ClH/c1-6-7-16-13-17-10-9(2)8-22-11(10)12(18-13)19-14(21)20-15(3,4)5;/h6,8H,1,7H2,2-5H3,(H3,16,17,18,19,20,21);1H
InChIKeyAWVLIQNJALOEGJ-UHFFFAOYSA-N
XLogP3.94
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.90
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 1-tert-butyl-3-[7-methyl-2-(prop-2-enylamino)thieno[3,2-d]pyrimidin-4-yl]urea;hydrochloride?
The IUPAC name of 1-tert-butyl-3-[7-methyl-2-(prop-2-enylamino)thieno[3,2-d]pyrimidin-4-yl]urea;hydrochloride (CID 18326505) is 1-tert-butyl-3-[7-methyl-2-(prop-2-enylamino)thieno[3,2-d]pyrimidin-4-yl]urea;hydrochloride.
What is the SMILES notation for 1-tert-butyl-3-[7-methyl-2-(prop-2-enylamino)thieno[3,2-d]pyrimidin-4-yl]urea;hydrochloride?
The canonical SMILES for 1-tert-butyl-3-[7-methyl-2-(prop-2-enylamino)thieno[3,2-d]pyrimidin-4-yl]urea;hydrochloride is C=CCNc1nc(NC(=O)NC(C)(C)C)c2scc(C)c2n1.Cl.
What is the InChIKey of 1-tert-butyl-3-[7-methyl-2-(prop-2-enylamino)thieno[3,2-d]pyrimidin-4-yl]urea;hydrochloride?
The InChIKey is AWVLIQNJALOEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5OS.ClH/c1-6-7-16-13-17-10-9(2)8-22-11(10)12(18-13)19-14(21)20-15(3,4)5;/h6,8H,1,7H2,2-5H3,(H3,16,17,18,19,20,21);1H.
What are the key properties of 1-tert-butyl-3-[7-methyl-2-(prop-2-enylamino)thieno[3,2-d]pyrimidin-4-yl]urea;hydrochloride?
1-tert-butyl-3-[7-methyl-2-(prop-2-enylamino)thieno[3,2-d]pyrimidin-4-yl]urea;hydrochloride has a molecular weight of 355.90 g/mol, XLogP of 3.94, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[7-methyl-2-(prop-2-enylamino)thieno[3,2-d]pyrimidin-4-yl]urea;hydrochloride is sourced from PubChem (CID 18326505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).