N-[3-[2-(dimethylamino)ethoxy]-4,5-dimethoxyphenyl]-9-methoxy-5H-thiochromeno[4,3-d]pyrimidin-2-amine

C24H28N4O4S — CID 57172548

IUPACN-[3-[2-(dimethylamino)ethoxy]-4,5-dimethoxyphenyl]-9-methoxy-5H-thiochromeno[4,3-d]pyrimidin-2-amine
SMILESCOc1ccc2c(c1)-c1nc(Nc3cc(OC)c(OC)c(OCCN(C)C)c3)ncc1CS2
InChIInChI=1S/C24H28N4O4S/c1-28(2)8-9-32-20-11-16(10-19(30-4)23(20)31-5)26-24-25-13-15-14-33-21-7-6-17(29-3)12-18(21)22(15)27-24/h6-7,10-13H,8-9,14H2,1-5H3,(H,25,26,27)
InChIKeyUTABKUZSAXWEDD-UHFFFAOYSA-N
MW468.58 g/mol
LogP4.46
Rot. Bonds9

About N-[3-[2-(dimethylamino)ethoxy]-4,5-dimethoxyphenyl]-9-methoxy-5H-thiochromeno[4,3-d]pyrimidin-2-amine

N-[3-[2-(dimethylamino)ethoxy]-4,5-dimethoxyphenyl]-9-methoxy-5H-thiochromeno[4,3-d]pyrimidin-2-amine (PubChem CID 57172548) has the molecular formula C24H28N4O4S and a molecular weight of 468.58 g/mol. Its IUPAC name is N-[3-[2-(dimethylamino)ethoxy]-4,5-dimethoxyphenyl]-9-methoxy-5H-thiochromeno[4,3-d]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[3-[2-(dimethylamino)ethoxy]-4,5-dimethoxyphenyl]-9-methoxy-5H-thiochromeno[4,3-d]pyrimidin-2-amine
PubChem CID57172548
Molecular FormulaC24H28N4O4S
Molecular Weight468.58 g/mol
Exact Mass468.18
IUPAC NameN-[3-[2-(dimethylamino)ethoxy]-4,5-dimethoxyphenyl]-9-methoxy-5H-thiochromeno[4,3-d]pyrimidin-2-amine
SMILESCOc1ccc2c(c1)-c1nc(Nc3cc(OC)c(OC)c(OCCN(C)C)c3)ncc1CS2
InChIInChI=1S/C24H28N4O4S/c1-28(2)8-9-32-20-11-16(10-19(30-4)23(20)31-5)26-24-25-13-15-14-33-21-7-6-17(29-3)12-18(21)22(15)27-24/h6-7,10-13H,8-9,14H2,1-5H3,(H,25,26,27)
InChIKeyUTABKUZSAXWEDD-UHFFFAOYSA-N
XLogP4.46
TPSA77.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(dimethylamino)ethoxy]-4,5-dimethoxyphenyl]-9-methoxy-5H-thiochromeno[4,3-d]pyrimidin-2-amine?
The IUPAC name of N-[3-[2-(dimethylamino)ethoxy]-4,5-dimethoxyphenyl]-9-methoxy-5H-thiochromeno[4,3-d]pyrimidin-2-amine (CID 57172548) is N-[3-[2-(dimethylamino)ethoxy]-4,5-dimethoxyphenyl]-9-methoxy-5H-thiochromeno[4,3-d]pyrimidin-2-amine.
What is the SMILES notation for N-[3-[2-(dimethylamino)ethoxy]-4,5-dimethoxyphenyl]-9-methoxy-5H-thiochromeno[4,3-d]pyrimidin-2-amine?
The canonical SMILES for N-[3-[2-(dimethylamino)ethoxy]-4,5-dimethoxyphenyl]-9-methoxy-5H-thiochromeno[4,3-d]pyrimidin-2-amine is COc1ccc2c(c1)-c1nc(Nc3cc(OC)c(OC)c(OCCN(C)C)c3)ncc1CS2.
What is the InChIKey of N-[3-[2-(dimethylamino)ethoxy]-4,5-dimethoxyphenyl]-9-methoxy-5H-thiochromeno[4,3-d]pyrimidin-2-amine?
The InChIKey is UTABKUZSAXWEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4S/c1-28(2)8-9-32-20-11-16(10-19(30-4)23(20)31-5)26-24-25-13-15-14-33-21-7-6-17(29-3)12-18(21)22(15)27-24/h6-7,10-13H,8-9,14H2,1-5H3,(H,25,26,27).
What are the key properties of N-[3-[2-(dimethylamino)ethoxy]-4,5-dimethoxyphenyl]-9-methoxy-5H-thiochromeno[4,3-d]pyrimidin-2-amine?
N-[3-[2-(dimethylamino)ethoxy]-4,5-dimethoxyphenyl]-9-methoxy-5H-thiochromeno[4,3-d]pyrimidin-2-amine has a molecular weight of 468.58 g/mol, XLogP of 4.46, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(dimethylamino)ethoxy]-4,5-dimethoxyphenyl]-9-methoxy-5H-thiochromeno[4,3-d]pyrimidin-2-amine is sourced from PubChem (CID 57172548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).