N-benzyl-N-(1,3-dioxol-4-ylmethyl)-6-(3-methoxyphenyl)thieno[3,2-d]pyrimidin-4-amine

C24H21N3O3S — CID 57457312

IUPACN-benzyl-N-(1,3-dioxol-4-ylmethyl)-6-(3-methoxyphenyl)thieno[3,2-d]pyrimidin-4-amine
SMILESCOc1cccc(-c2cc3ncnc(N(CC4=COCO4)Cc4ccccc4)c3s2)c1
InChIInChI=1S/C24H21N3O3S/c1-28-19-9-5-8-18(10-19)22-11-21-23(31-22)24(26-15-25-21)27(13-20-14-29-16-30-20)12-17-6-3-2-4-7-17/h2-11,14-15H,12-13,16H2,1H3
InChIKeyCXRWSRKNELBAIH-UHFFFAOYSA-N
MW431.52 g/mol
LogP5.22
Rot. Bonds7

About N-benzyl-N-(1,3-dioxol-4-ylmethyl)-6-(3-methoxyphenyl)thieno[3,2-d]pyrimidin-4-amine

N-benzyl-N-(1,3-dioxol-4-ylmethyl)-6-(3-methoxyphenyl)thieno[3,2-d]pyrimidin-4-amine (PubChem CID 57457312) has the molecular formula C24H21N3O3S and a molecular weight of 431.52 g/mol. Its IUPAC name is N-benzyl-N-(1,3-dioxol-4-ylmethyl)-6-(3-methoxyphenyl)thieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-benzyl-N-(1,3-dioxol-4-ylmethyl)-6-(3-methoxyphenyl)thieno[3,2-d]pyrimidin-4-amine
PubChem CID57457312
Molecular FormulaC24H21N3O3S
Molecular Weight431.52 g/mol
Exact Mass431.13
IUPAC NameN-benzyl-N-(1,3-dioxol-4-ylmethyl)-6-(3-methoxyphenyl)thieno[3,2-d]pyrimidin-4-amine
SMILESCOc1cccc(-c2cc3ncnc(N(CC4=COCO4)Cc4ccccc4)c3s2)c1
InChIInChI=1S/C24H21N3O3S/c1-28-19-9-5-8-18(10-19)22-11-21-23(31-22)24(26-15-25-21)27(13-20-14-29-16-30-20)12-17-6-3-2-4-7-17/h2-11,14-15H,12-13,16H2,1H3
InChIKeyCXRWSRKNELBAIH-UHFFFAOYSA-N
XLogP5.22
TPSA56.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.52
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-benzyl-6-(2,3-difluorophenyl)-N-(1,3-dioxol-4-ylmethyl)thieno[3,2-d]pyrimidin-4-amine
CID 57457352
4-chloro-6-(3-methoxyphenyl)thieno[3,2-d]pyrimidine
CID 43332773
6-(3-methoxyphenyl)-3-[(3-methoxyphenyl)methyl]thieno[3,2-d]pyrimidin-4-one
CID 102232676
N-[(2-methoxyphenyl)methyl]-6-phenylthieno[3,2-d]pyrimidin-4-amine
CID 25164407
N-benzyl-6-(3-methoxyphenyl)-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 171513273
1-(2,5-dimethoxyphenyl)-3-[(6-phenylthieno[3,2-d]pyrimidin-4-yl)amino]thiourea
CID 58768475
4-chloro-6-phenylthieno[3,2-d]pyrimidine
CID 2757862
N-benzyl-N-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 110652871
N-[[5-(3-methoxyphenyl)-1,3-thiazol-2-yl]methyl]-1-phenylmethanamine
CID 53272362
3-[4-[3-[(4-methoxyphenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]benzaldehyde
CID 89438870
N-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-[3-(diethylaminomethyl)phenyl]thieno[3,2-d]pyrimidin-4-amine
CID 89438706
3-chloro-4-(4-methoxyphenyl)-1-[(6-phenylthieno[3,2-d]pyrimidin-4-yl)amino]azetidin-2-one
CID 10503106

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(1,3-dioxol-4-ylmethyl)-6-(3-methoxyphenyl)thieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-benzyl-N-(1,3-dioxol-4-ylmethyl)-6-(3-methoxyphenyl)thieno[3,2-d]pyrimidin-4-amine (CID 57457312) is N-benzyl-N-(1,3-dioxol-4-ylmethyl)-6-(3-methoxyphenyl)thieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-benzyl-N-(1,3-dioxol-4-ylmethyl)-6-(3-methoxyphenyl)thieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-benzyl-N-(1,3-dioxol-4-ylmethyl)-6-(3-methoxyphenyl)thieno[3,2-d]pyrimidin-4-amine is COc1cccc(-c2cc3ncnc(N(CC4=COCO4)Cc4ccccc4)c3s2)c1.
What is the InChIKey of N-benzyl-N-(1,3-dioxol-4-ylmethyl)-6-(3-methoxyphenyl)thieno[3,2-d]pyrimidin-4-amine?
The InChIKey is CXRWSRKNELBAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3S/c1-28-19-9-5-8-18(10-19)22-11-21-23(31-22)24(26-15-25-21)27(13-20-14-29-16-30-20)12-17-6-3-2-4-7-17/h2-11,14-15H,12-13,16H2,1H3.
What are the key properties of N-benzyl-N-(1,3-dioxol-4-ylmethyl)-6-(3-methoxyphenyl)thieno[3,2-d]pyrimidin-4-amine?
N-benzyl-N-(1,3-dioxol-4-ylmethyl)-6-(3-methoxyphenyl)thieno[3,2-d]pyrimidin-4-amine has a molecular weight of 431.52 g/mol, XLogP of 5.22, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(1,3-dioxol-4-ylmethyl)-6-(3-methoxyphenyl)thieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 57457312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).