N-cyclopropyl-4-[2-(3,5-dimethoxyanilino)pyrimidin-5-yl]-3-(1,1-dioxothian-4-yl)oxybenzamide

C27H30N4O6S — CID 171855153

IUPACN-cyclopropyl-4-[2-(3,5-dimethoxyanilino)pyrimidin-5-yl]-3-(1,1-dioxothian-4-yl)oxybenzamide
SMILESCOc1cc(Nc2ncc(-c3ccc(C(=O)NC4CC4)cc3OC3CCS(=O)(=O)CC3)cn2)cc(OC)c1
InChIInChI=1S/C27H30N4O6S/c1-35-22-12-20(13-23(14-22)36-2)31-27-28-15-18(16-29-27)24-6-3-17(26(32)30-19-4-5-19)11-25(24)37-21-7-9-38(33,34)10-8-21/h3,6,11-16,19,21H,4-5,7-10H2,1-2H3,(H,30,32)(H,28,29,31)
InChIKeyBVWWAKKLQRJCPH-UHFFFAOYSA-N
MW538.63 g/mol
LogP3.75
Rot. Bonds9

About N-cyclopropyl-4-[2-(3,5-dimethoxyanilino)pyrimidin-5-yl]-3-(1,1-dioxothian-4-yl)oxybenzamide

N-cyclopropyl-4-[2-(3,5-dimethoxyanilino)pyrimidin-5-yl]-3-(1,1-dioxothian-4-yl)oxybenzamide (PubChem CID 171855153) has the molecular formula C27H30N4O6S and a molecular weight of 538.63 g/mol. Its IUPAC name is N-cyclopropyl-4-[2-(3,5-dimethoxyanilino)pyrimidin-5-yl]-3-(1,1-dioxothian-4-yl)oxybenzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[2-(3,5-dimethoxyanilino)pyrimidin-5-yl]-3-(1,1-dioxothian-4-yl)oxybenzamide
PubChem CID171855153
Molecular FormulaC27H30N4O6S
Molecular Weight538.63 g/mol
Exact Mass538.19
IUPAC NameN-cyclopropyl-4-[2-(3,5-dimethoxyanilino)pyrimidin-5-yl]-3-(1,1-dioxothian-4-yl)oxybenzamide
SMILESCOc1cc(Nc2ncc(-c3ccc(C(=O)NC4CC4)cc3OC3CCS(=O)(=O)CC3)cn2)cc(OC)c1
InChIInChI=1S/C27H30N4O6S/c1-35-22-12-20(13-23(14-22)36-2)31-27-28-15-18(16-29-27)24-6-3-17(26(32)30-19-4-5-19)11-25(24)37-21-7-9-38(33,34)10-8-21/h3,6,11-16,19,21H,4-5,7-10H2,1-2H3,(H,30,32)(H,28,29,31)
InChIKeyBVWWAKKLQRJCPH-UHFFFAOYSA-N
XLogP3.75
TPSA128.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.63
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[2-(3,5-dimethoxyanilino)pyrimidin-5-yl]-3-(1,1-dioxothian-4-yl)oxybenzamide?
The IUPAC name of N-cyclopropyl-4-[2-(3,5-dimethoxyanilino)pyrimidin-5-yl]-3-(1,1-dioxothian-4-yl)oxybenzamide (CID 171855153) is N-cyclopropyl-4-[2-(3,5-dimethoxyanilino)pyrimidin-5-yl]-3-(1,1-dioxothian-4-yl)oxybenzamide.
What is the SMILES notation for N-cyclopropyl-4-[2-(3,5-dimethoxyanilino)pyrimidin-5-yl]-3-(1,1-dioxothian-4-yl)oxybenzamide?
The canonical SMILES for N-cyclopropyl-4-[2-(3,5-dimethoxyanilino)pyrimidin-5-yl]-3-(1,1-dioxothian-4-yl)oxybenzamide is COc1cc(Nc2ncc(-c3ccc(C(=O)NC4CC4)cc3OC3CCS(=O)(=O)CC3)cn2)cc(OC)c1.
What is the InChIKey of N-cyclopropyl-4-[2-(3,5-dimethoxyanilino)pyrimidin-5-yl]-3-(1,1-dioxothian-4-yl)oxybenzamide?
The InChIKey is BVWWAKKLQRJCPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O6S/c1-35-22-12-20(13-23(14-22)36-2)31-27-28-15-18(16-29-27)24-6-3-17(26(32)30-19-4-5-19)11-25(24)37-21-7-9-38(33,34)10-8-21/h3,6,11-16,19,21H,4-5,7-10H2,1-2H3,(H,30,32)(H,28,29,31).
What are the key properties of N-cyclopropyl-4-[2-(3,5-dimethoxyanilino)pyrimidin-5-yl]-3-(1,1-dioxothian-4-yl)oxybenzamide?
N-cyclopropyl-4-[2-(3,5-dimethoxyanilino)pyrimidin-5-yl]-3-(1,1-dioxothian-4-yl)oxybenzamide has a molecular weight of 538.63 g/mol, XLogP of 3.75, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[2-(3,5-dimethoxyanilino)pyrimidin-5-yl]-3-(1,1-dioxothian-4-yl)oxybenzamide is sourced from PubChem (CID 171855153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).