N-[(4-chlorophenyl)methyl]-5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine

C20H23ClN4OS — CID 26455526

IUPACN-[(4-chlorophenyl)methyl]-5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCc1sc2nc(CN3CCOCC3)nc(NCc3ccc(Cl)cc3)c2c1C
InChIInChI=1S/C20H23ClN4OS/c1-13-14(2)27-20-18(13)19(22-11-15-3-5-16(21)6-4-15)23-17(24-20)12-25-7-9-26-10-8-25/h3-6H,7-12H2,1-2H3,(H,22,23,24)
InChIKeyXFGUIBNIKBAUMK-UHFFFAOYSA-N
MW402.95 g/mol
LogP4.41
Rot. Bonds5

About N-[(4-chlorophenyl)methyl]-5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine

N-[(4-chlorophenyl)methyl]-5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 26455526) has the molecular formula C20H23ClN4OS and a molecular weight of 402.95 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
PubChem CID26455526
Molecular FormulaC20H23ClN4OS
Molecular Weight402.95 g/mol
Exact Mass402.13
IUPAC NameN-[(4-chlorophenyl)methyl]-5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCc1sc2nc(CN3CCOCC3)nc(NCc3ccc(Cl)cc3)c2c1C
InChIInChI=1S/C20H23ClN4OS/c1-13-14(2)27-20-18(13)19(22-11-15-3-5-16(21)6-4-15)23-17(24-20)12-25-7-9-26-10-8-25/h3-6H,7-12H2,1-2H3,(H,22,23,24)
InChIKeyXFGUIBNIKBAUMK-UHFFFAOYSA-N
XLogP4.41
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.95
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[(4-chlorophenyl)methyl]-5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine (CID 26455526) is N-[(4-chlorophenyl)methyl]-5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine is Cc1sc2nc(CN3CCOCC3)nc(NCc3ccc(Cl)cc3)c2c1C.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is XFGUIBNIKBAUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4OS/c1-13-14(2)27-20-18(13)19(22-11-15-3-5-16(21)6-4-15)23-17(24-20)12-25-7-9-26-10-8-25/h3-6H,7-12H2,1-2H3,(H,22,23,24).
What are the key properties of N-[(4-chlorophenyl)methyl]-5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine?
N-[(4-chlorophenyl)methyl]-5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 402.95 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 26455526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).