1-[4-[4-amino-6-[(dimethylamino)methyl]thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(3-methylphenyl)urea

C23H24N6OS — CID 6540011

IUPAC1-[4-[4-amino-6-[(dimethylamino)methyl]thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2ccc(-c3c(CN(C)C)sc4ncnc(N)c34)cc2)c1
InChIInChI=1S/C23H24N6OS/c1-14-5-4-6-17(11-14)28-23(30)27-16-9-7-15(8-10-16)19-18(12-29(2)3)31-22-20(19)21(24)25-13-26-22/h4-11,13H,12H2,1-3H3,(H2,24,25,26)(H2,27,28,30)
InChIKeyIYGZACNLMUEZEJ-UHFFFAOYSA-N
MW432.55 g/mol
LogP4.95
Rot. Bonds5

About 1-[4-[4-amino-6-[(dimethylamino)methyl]thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(3-methylphenyl)urea

1-[4-[4-amino-6-[(dimethylamino)methyl]thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(3-methylphenyl)urea (PubChem CID 6540011) has the molecular formula C23H24N6OS and a molecular weight of 432.55 g/mol. Its IUPAC name is 1-[4-[4-amino-6-[(dimethylamino)methyl]thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[4-[4-amino-6-[(dimethylamino)methyl]thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(3-methylphenyl)urea
PubChem CID6540011
Molecular FormulaC23H24N6OS
Molecular Weight432.55 g/mol
Exact Mass432.17
IUPAC Name1-[4-[4-amino-6-[(dimethylamino)methyl]thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2ccc(-c3c(CN(C)C)sc4ncnc(N)c34)cc2)c1
InChIInChI=1S/C23H24N6OS/c1-14-5-4-6-17(11-14)28-23(30)27-16-9-7-15(8-10-16)19-18(12-29(2)3)31-22-20(19)21(24)25-13-26-22/h4-11,13H,12H2,1-3H3,(H2,24,25,26)(H2,27,28,30)
InChIKeyIYGZACNLMUEZEJ-UHFFFAOYSA-N
XLogP4.95
TPSA96.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-6-[(dimethylamino)methyl]thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[4-[4-amino-6-[(dimethylamino)methyl]thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(3-methylphenyl)urea (CID 6540011) is 1-[4-[4-amino-6-[(dimethylamino)methyl]thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[4-[4-amino-6-[(dimethylamino)methyl]thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[4-[4-amino-6-[(dimethylamino)methyl]thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)Nc2ccc(-c3c(CN(C)C)sc4ncnc(N)c34)cc2)c1.
What is the InChIKey of 1-[4-[4-amino-6-[(dimethylamino)methyl]thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(3-methylphenyl)urea?
The InChIKey is IYGZACNLMUEZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6OS/c1-14-5-4-6-17(11-14)28-23(30)27-16-9-7-15(8-10-16)19-18(12-29(2)3)31-22-20(19)21(24)25-13-26-22/h4-11,13H,12H2,1-3H3,(H2,24,25,26)(H2,27,28,30).
What are the key properties of 1-[4-[4-amino-6-[(dimethylamino)methyl]thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(3-methylphenyl)urea?
1-[4-[4-amino-6-[(dimethylamino)methyl]thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(3-methylphenyl)urea has a molecular weight of 432.55 g/mol, XLogP of 4.95, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-6-[(dimethylamino)methyl]thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 6540011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).