2-N,4-N-bis(2-methylphenyl)-5,7-dihydrothieno[3,4-d]pyrimidine-2,4-diamine;hydrochloride

C20H21ClN4S — CID 67948635

IUPAC2-N,4-N-bis(2-methylphenyl)-5,7-dihydrothieno[3,4-d]pyrimidine-2,4-diamine;hydrochloride
SMILESCc1ccccc1Nc1nc2c(c(Nc3ccccc3C)n1)CSC2.Cl
InChIInChI=1S/C20H20N4S.ClH/c1-13-7-3-5-9-16(13)21-19-15-11-25-12-18(15)23-20(24-19)22-17-10-6-4-8-14(17)2;/h3-10H,11-12H2,1-2H3,(H2,21,22,23,24);1H
InChIKeyVRDXPTVOPFSESH-UHFFFAOYSA-N
MW384.94 g/mol
LogP5.75
Rot. Bonds4

About 2-N,4-N-bis(2-methylphenyl)-5,7-dihydrothieno[3,4-d]pyrimidine-2,4-diamine;hydrochloride

2-N,4-N-bis(2-methylphenyl)-5,7-dihydrothieno[3,4-d]pyrimidine-2,4-diamine;hydrochloride (PubChem CID 67948635) has the molecular formula C20H21ClN4S and a molecular weight of 384.94 g/mol. Its IUPAC name is 2-N,4-N-bis(2-methylphenyl)-5,7-dihydrothieno[3,4-d]pyrimidine-2,4-diamine;hydrochloride.

Molecular Properties

Compound Name2-N,4-N-bis(2-methylphenyl)-5,7-dihydrothieno[3,4-d]pyrimidine-2,4-diamine;hydrochloride
PubChem CID67948635
Molecular FormulaC20H21ClN4S
Molecular Weight384.94 g/mol
Exact Mass384.12
IUPAC Name2-N,4-N-bis(2-methylphenyl)-5,7-dihydrothieno[3,4-d]pyrimidine-2,4-diamine;hydrochloride
SMILESCc1ccccc1Nc1nc2c(c(Nc3ccccc3C)n1)CSC2.Cl
InChIInChI=1S/C20H20N4S.ClH/c1-13-7-3-5-9-16(13)21-19-15-11-25-12-18(15)23-20(24-19)22-17-10-6-4-8-14(17)2;/h3-10H,11-12H2,1-2H3,(H2,21,22,23,24);1H
InChIKeyVRDXPTVOPFSESH-UHFFFAOYSA-N
XLogP5.75
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.94
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-N,4-N-bis(2-methylphenyl)-5,7-dihydrothieno[3,4-d]pyrimidine-2,4-diamine;hydrochloride?
The IUPAC name of 2-N,4-N-bis(2-methylphenyl)-5,7-dihydrothieno[3,4-d]pyrimidine-2,4-diamine;hydrochloride (CID 67948635) is 2-N,4-N-bis(2-methylphenyl)-5,7-dihydrothieno[3,4-d]pyrimidine-2,4-diamine;hydrochloride.
What is the SMILES notation for 2-N,4-N-bis(2-methylphenyl)-5,7-dihydrothieno[3,4-d]pyrimidine-2,4-diamine;hydrochloride?
The canonical SMILES for 2-N,4-N-bis(2-methylphenyl)-5,7-dihydrothieno[3,4-d]pyrimidine-2,4-diamine;hydrochloride is Cc1ccccc1Nc1nc2c(c(Nc3ccccc3C)n1)CSC2.Cl.
What is the InChIKey of 2-N,4-N-bis(2-methylphenyl)-5,7-dihydrothieno[3,4-d]pyrimidine-2,4-diamine;hydrochloride?
The InChIKey is VRDXPTVOPFSESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4S.ClH/c1-13-7-3-5-9-16(13)21-19-15-11-25-12-18(15)23-20(24-19)22-17-10-6-4-8-14(17)2;/h3-10H,11-12H2,1-2H3,(H2,21,22,23,24);1H.
What are the key properties of 2-N,4-N-bis(2-methylphenyl)-5,7-dihydrothieno[3,4-d]pyrimidine-2,4-diamine;hydrochloride?
2-N,4-N-bis(2-methylphenyl)-5,7-dihydrothieno[3,4-d]pyrimidine-2,4-diamine;hydrochloride has a molecular weight of 384.94 g/mol, XLogP of 5.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N-bis(2-methylphenyl)-5,7-dihydrothieno[3,4-d]pyrimidine-2,4-diamine;hydrochloride is sourced from PubChem (CID 67948635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).